 Entering Gaussian System, Link 0=g09
 Initial command:
 /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/storage/work/j/jdb488/Allison_Cu/Gau-12613.inp" -scrdir="/storage/work/j/jdb488/Allison_Cu/"
 Entering Link 1 = /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     12615.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 09 program.  It is based on
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
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 Rights clause in FAR 52.227-19.
  
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 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
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 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
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 business of creating and licensing software in the field of
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 7-Jul-2022 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=8GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-31++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=P
 CM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=1,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Thu Jul  7 15:16:09 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 -----------------------------
 Pro_RS_H_Neu_Pro_CuCl_H2O.xyz
 -----------------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 2
 C                     2.18379  -1.06846  -0.57734 
 C                     3.61679  -0.70385  -0.28463 
 C                     4.22343   0.26795  -1.33314 
 C                     4.49769   1.56364  -0.56764 
 C                     4.69739   1.12305   0.8671 
 N                     3.67989   0.03065   1.01483 
 O                     1.92056  -2.04141  -1.39104 
 O                     1.27287  -0.42995  -0.08015 
 H                     5.3709    2.0788   -0.9489 
 H                     3.6566    2.24515  -0.63469 
 H                     5.14439  -0.16758  -1.7005 
 H                     3.56466   0.41051  -2.18245 
 H                     4.50244   1.87997   1.61371 
 H                     5.67194   0.68343   1.03798 
 H                     4.20512  -1.60957  -0.19774 
 H                     2.6668   -2.56597  -1.69999 
 C                    -1.91193   1.92195  -0.10292 
 C                    -3.01287   0.9402   -0.37631 
 O                    -0.75795   1.53528  -0.02441 
 O                    -2.26496   3.17401  -0.06987 
 H                    -1.49415   3.7443    0.02733 
 N                    -2.65649  -0.35218   0.23887 
 C                    -3.846    -1.21684  -0.0091 
 H                    -2.62886  -0.21589   1.24328 
 C                    -5.03332  -0.24202  -0.19926 
 H                    -3.96839  -1.87065   0.8443 
 H                    -3.67232  -1.82707  -0.88459 
 C                    -4.45426   1.16119   0.0434 
 H                    -5.8551   -0.46713   0.47013 
 H                    -5.40607  -0.31403  -1.21612 
 H                    -4.50011   1.43733   1.0933 
 H                    -4.95074   1.92864  -0.53801 
 H                    -2.97658   0.80639  -1.45851 
 Cu                   -0.70841  -0.73455  -0.05875 
 Cl                   -0.51831  -2.03053   1.78449 
 O                    -0.80761  -0.50338  -2.09689 
 O                     1.81415   1.64859   1.44405 
 H                    -1.06157  -1.19598  -2.70652 
 H                    -0.38204   0.1873   -2.60354 
 H                     1.36303   2.0222    2.20322 
 H                     1.11643   1.47936   0.80795 
 H                     2.76276   0.43498   1.20273 
 H                     3.88138  -0.57869   1.80474 
 
 Add virtual bond connecting atoms H42        and O37        Dist= 2.95D+00.
 The following ModRedundant input section has been read:
 
 Add atom     37 valence  3 ND=      2 dihedral      40     37     41     42
 NAtoms=     43 NQM=       43 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          14          16          16           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  14.0030740  15.9949146  15.9949146   1.0078250   1.0078250
 NucSpn=           0           0           0           0           0           2           0           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   7.0000000   8.0000000   8.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=           1           1           1           1           1           1          12          12          16          16
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250   1.0078250  12.0000000  12.0000000  15.9949146  15.9949146
 NucSpn=           1           1           1           1           1           1           0           0           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   2.7928460   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   1.0000000   6.0000000   6.0000000   8.0000000   8.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=           1          14          12           1          12           1           1          12           1           1
 AtmWgt=   1.0078250  14.0030740  12.0000000   1.0078250  12.0000000   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250
 NucSpn=           1           2           0           1           0           1           1           0           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   0.4037610   0.0000000   2.7928460   0.0000000   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460
 AtZNuc=   1.0000000   7.0000000   6.0000000   1.0000000   6.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1           1          63          35          16          16           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250  62.9295992  34.9688527  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           3           3           0           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000 -22.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.2233000   0.8218740   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000  29.0000000  17.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        41          42          43
 IAtWgt=           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Thu Jul  7 15:16:10 2022, MaxMem=  1073741824 cpu:         3.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5074         calculate D2E/DX2 analytically  !
 ! R2    R(1,7)                  1.2954         calculate D2E/DX2 analytically  !
 ! R3    R(1,8)                  1.2185         calculate D2E/DX2 analytically  !
 ! R4    R(2,3)                  1.553          calculate D2E/DX2 analytically  !
 ! R5    R(2,6)                  1.494          calculate D2E/DX2 analytically  !
 ! R6    R(2,15)                 1.0835         calculate D2E/DX2 analytically  !
 ! R7    R(3,4)                  1.5297         calculate D2E/DX2 analytically  !
 ! R8    R(3,11)                 1.083          calculate D2E/DX2 analytically  !
 ! R9    R(3,12)                 1.0843         calculate D2E/DX2 analytically  !
 ! R10   R(4,5)                  1.5141         calculate D2E/DX2 analytically  !
 ! R11   R(4,9)                  1.0832         calculate D2E/DX2 analytically  !
 ! R12   R(4,10)                 1.0846         calculate D2E/DX2 analytically  !
 ! R13   R(5,6)                  1.5002         calculate D2E/DX2 analytically  !
 ! R14   R(5,13)                 1.0809         calculate D2E/DX2 analytically  !
 ! R15   R(5,14)                 1.0827         calculate D2E/DX2 analytically  !
 ! R16   R(6,42)                 1.0198         calculate D2E/DX2 analytically  !
 ! R17   R(6,43)                 1.0178         calculate D2E/DX2 analytically  !
 ! R18   R(7,16)                 0.9631         calculate D2E/DX2 analytically  !
 ! R19   R(8,34)                 2.0047         calculate D2E/DX2 analytically  !
 ! R20   R(17,18)                1.5002         calculate D2E/DX2 analytically  !
 ! R21   R(17,19)                1.2196         calculate D2E/DX2 analytically  !
 ! R22   R(17,20)                1.3013         calculate D2E/DX2 analytically  !
 ! R23   R(18,22)                1.475          calculate D2E/DX2 analytically  !
 ! R24   R(18,28)                1.5174         calculate D2E/DX2 analytically  !
 ! R25   R(18,33)                1.091          calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                0.9638         calculate D2E/DX2 analytically  !
 ! R27   R(22,23)                1.4913         calculate D2E/DX2 analytically  !
 ! R28   R(22,24)                1.014          calculate D2E/DX2 analytically  !
 ! R29   R(22,34)                2.0074         calculate D2E/DX2 analytically  !
 ! R30   R(23,25)                1.548          calculate D2E/DX2 analytically  !
 ! R31   R(23,26)                1.082          calculate D2E/DX2 analytically  !
 ! R32   R(23,27)                1.0812         calculate D2E/DX2 analytically  !
 ! R33   R(25,28)                1.5373         calculate D2E/DX2 analytically  !
 ! R34   R(25,29)                1.0835         calculate D2E/DX2 analytically  !
 ! R35   R(25,30)                1.0854         calculate D2E/DX2 analytically  !
 ! R36   R(28,31)                1.0866         calculate D2E/DX2 analytically  !
 ! R37   R(28,32)                1.0833         calculate D2E/DX2 analytically  !
 ! R38   R(34,35)                2.2612         calculate D2E/DX2 analytically  !
 ! R39   R(34,36)                2.0536         calculate D2E/DX2 analytically  !
 ! R40   R(36,38)                0.957          calculate D2E/DX2 analytically  !
 ! R41   R(36,39)                0.9565         calculate D2E/DX2 analytically  !
 ! R42   R(37,40)                0.9589         calculate D2E/DX2 analytically  !
 ! R43   R(37,41)                0.9592         calculate D2E/DX2 analytically  !
 ! R44   R(37,42)                1.5591         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,7)              119.7913         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,8)              120.3129         calculate D2E/DX2 analytically  !
 ! A3    A(7,1,8)              119.8671         calculate D2E/DX2 analytically  !
 ! A4    A(1,2,3)              113.0551         calculate D2E/DX2 analytically  !
 ! A5    A(1,2,6)              109.1456         calculate D2E/DX2 analytically  !
 ! A6    A(1,2,15)             109.2427         calculate D2E/DX2 analytically  !
 ! A7    A(3,2,6)              105.254          calculate D2E/DX2 analytically  !
 ! A8    A(3,2,15)             111.4155         calculate D2E/DX2 analytically  !
 ! A9    A(6,2,15)             108.5581         calculate D2E/DX2 analytically  !
 ! A10   A(2,3,4)              105.201          calculate D2E/DX2 analytically  !
 ! A11   A(2,3,11)             108.032          calculate D2E/DX2 analytically  !
 ! A12   A(2,3,12)             111.9497         calculate D2E/DX2 analytically  !
 ! A13   A(4,3,11)             110.973          calculate D2E/DX2 analytically  !
 ! A14   A(4,3,12)             112.9268         calculate D2E/DX2 analytically  !
 ! A15   A(11,3,12)            107.6887         calculate D2E/DX2 analytically  !
 ! A16   A(3,4,5)              104.5582         calculate D2E/DX2 analytically  !
 ! A17   A(3,4,9)              111.7922         calculate D2E/DX2 analytically  !
 ! A18   A(3,4,10)             111.2383         calculate D2E/DX2 analytically  !
 ! A19   A(5,4,9)              111.445          calculate D2E/DX2 analytically  !
 ! A20   A(5,4,10)             110.1028         calculate D2E/DX2 analytically  !
 ! A21   A(9,4,10)             107.7316         calculate D2E/DX2 analytically  !
 ! A22   A(4,5,6)              102.4596         calculate D2E/DX2 analytically  !
 ! A23   A(4,5,13)             115.275          calculate D2E/DX2 analytically  !
 ! A24   A(4,5,14)             112.7331         calculate D2E/DX2 analytically  !
 ! A25   A(6,5,13)             108.6377         calculate D2E/DX2 analytically  !
 ! A26   A(6,5,14)             107.4151         calculate D2E/DX2 analytically  !
 ! A27   A(13,5,14)            109.7346         calculate D2E/DX2 analytically  !
 ! A28   A(2,6,5)              107.5174         calculate D2E/DX2 analytically  !
 ! A29   A(2,6,42)             108.4944         calculate D2E/DX2 analytically  !
 ! A30   A(2,6,43)             112.8974         calculate D2E/DX2 analytically  !
 ! A31   A(5,6,42)             109.8413         calculate D2E/DX2 analytically  !
 ! A32   A(5,6,43)             112.2171         calculate D2E/DX2 analytically  !
 ! A33   A(42,6,43)            105.8083         calculate D2E/DX2 analytically  !
 ! A34   A(1,7,16)             116.946          calculate D2E/DX2 analytically  !
 ! A35   A(1,8,34)             131.5749         calculate D2E/DX2 analytically  !
 ! A36   A(18,17,19)           119.9099         calculate D2E/DX2 analytically  !
 ! A37   A(18,17,20)           115.7974         calculate D2E/DX2 analytically  !
 ! A38   A(19,17,20)           124.064          calculate D2E/DX2 analytically  !
 ! A39   A(17,18,22)           108.6668         calculate D2E/DX2 analytically  !
 ! A40   A(17,18,28)           123.4611         calculate D2E/DX2 analytically  !
 ! A41   A(17,18,33)           103.6867         calculate D2E/DX2 analytically  !
 ! A42   A(22,18,28)           103.9894         calculate D2E/DX2 analytically  !
 ! A43   A(22,18,33)           107.349          calculate D2E/DX2 analytically  !
 ! A44   A(28,18,33)           108.893          calculate D2E/DX2 analytically  !
 ! A45   A(17,20,21)           110.7896         calculate D2E/DX2 analytically  !
 ! A46   A(18,22,23)           104.2377         calculate D2E/DX2 analytically  !
 ! A47   A(18,22,24)           107.5747         calculate D2E/DX2 analytically  !
 ! A48   A(18,22,34)           109.8479         calculate D2E/DX2 analytically  !
 ! A49   A(23,22,24)           105.3291         calculate D2E/DX2 analytically  !
 ! A50   A(23,22,34)           129.7129         calculate D2E/DX2 analytically  !
 ! A51   A(24,22,34)            98.3959         calculate D2E/DX2 analytically  !
 ! A52   A(22,23,25)           105.4915         calculate D2E/DX2 analytically  !
 ! A53   A(22,23,26)           108.0248         calculate D2E/DX2 analytically  !
 ! A54   A(22,23,27)           109.4964         calculate D2E/DX2 analytically  !
 ! A55   A(25,23,26)           112.9951         calculate D2E/DX2 analytically  !
 ! A56   A(25,23,27)           112.2813         calculate D2E/DX2 analytically  !
 ! A57   A(26,23,27)           108.4082         calculate D2E/DX2 analytically  !
 ! A58   A(23,25,28)           105.4567         calculate D2E/DX2 analytically  !
 ! A59   A(23,25,29)           112.0242         calculate D2E/DX2 analytically  !
 ! A60   A(23,25,30)           109.6769         calculate D2E/DX2 analytically  !
 ! A61   A(28,25,29)           112.1975         calculate D2E/DX2 analytically  !
 ! A62   A(28,25,30)           109.7429         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,30)           107.7295         calculate D2E/DX2 analytically  !
 ! A64   A(18,28,25)           100.4404         calculate D2E/DX2 analytically  !
 ! A65   A(18,28,31)           110.1422         calculate D2E/DX2 analytically  !
 ! A66   A(18,28,32)           112.9584         calculate D2E/DX2 analytically  !
 ! A67   A(25,28,31)           111.6298         calculate D2E/DX2 analytically  !
 ! A68   A(25,28,32)           112.9112         calculate D2E/DX2 analytically  !
 ! A69   A(31,28,32)           108.6153         calculate D2E/DX2 analytically  !
 ! A70   A(8,34,22)            158.7088         calculate D2E/DX2 analytically  !
 ! A71   A(8,34,35)             90.7275         calculate D2E/DX2 analytically  !
 ! A72   A(8,34,36)             91.1485         calculate D2E/DX2 analytically  !
 ! A73   A(22,34,35)            94.0084         calculate D2E/DX2 analytically  !
 ! A74   A(22,34,36)            94.5208         calculate D2E/DX2 analytically  !
 ! A75   A(35,34,36)           151.3519         calculate D2E/DX2 analytically  !
 ! A76   A(34,36,38)           124.3034         calculate D2E/DX2 analytically  !
 ! A77   A(34,36,39)           125.8391         calculate D2E/DX2 analytically  !
 ! A78   A(38,36,39)           107.653          calculate D2E/DX2 analytically  !
 ! A79   A(40,37,41)           104.5704         calculate D2E/DX2 analytically  !
 ! A80   A(40,37,42)           135.4032         calculate D2E/DX2 analytically  !
 ! A81   A(41,37,42)           101.6886         calculate D2E/DX2 analytically  !
 ! A82   A(6,42,37)            152.1687         calculate D2E/DX2 analytically  !
 ! D1    D(7,1,2,3)             85.0223         calculate D2E/DX2 analytically  !
 ! D2    D(7,1,2,6)           -158.206          calculate D2E/DX2 analytically  !
 ! D3    D(7,1,2,15)           -39.6495         calculate D2E/DX2 analytically  !
 ! D4    D(8,1,2,3)            -93.0272         calculate D2E/DX2 analytically  !
 ! D5    D(8,1,2,6)             23.7446         calculate D2E/DX2 analytically  !
 ! D6    D(8,1,2,15)           142.3011         calculate D2E/DX2 analytically  !
 ! D7    D(2,1,7,16)             7.0684         calculate D2E/DX2 analytically  !
 ! D8    D(8,1,7,16)          -174.8734         calculate D2E/DX2 analytically  !
 ! D9    D(2,1,8,34)          -171.8755         calculate D2E/DX2 analytically  !
 ! D10   D(7,1,8,34)            10.0766         calculate D2E/DX2 analytically  !
 ! D11   D(1,2,3,4)            114.6135         calculate D2E/DX2 analytically  !
 ! D12   D(1,2,3,11)          -126.798          calculate D2E/DX2 analytically  !
 ! D13   D(1,2,3,12)            -8.3926         calculate D2E/DX2 analytically  !
 ! D14   D(6,2,3,4)             -4.4332         calculate D2E/DX2 analytically  !
 ! D15   D(6,2,3,11)           114.1553         calculate D2E/DX2 analytically  !
 ! D16   D(6,2,3,12)          -127.4393         calculate D2E/DX2 analytically  !
 ! D17   D(15,2,3,4)          -121.9049         calculate D2E/DX2 analytically  !
 ! D18   D(15,2,3,11)           -3.3164         calculate D2E/DX2 analytically  !
 ! D19   D(15,2,3,12)          115.089          calculate D2E/DX2 analytically  !
 ! D20   D(1,2,6,5)           -141.3036         calculate D2E/DX2 analytically  !
 ! D21   D(1,2,6,42)           -22.5608         calculate D2E/DX2 analytically  !
 ! D22   D(1,2,6,43)            94.3821         calculate D2E/DX2 analytically  !
 ! D23   D(3,2,6,5)            -19.6784         calculate D2E/DX2 analytically  !
 ! D24   D(3,2,6,42)            99.0644         calculate D2E/DX2 analytically  !
 ! D25   D(3,2,6,43)          -143.9928         calculate D2E/DX2 analytically  !
 ! D26   D(15,2,6,5)            99.713          calculate D2E/DX2 analytically  !
 ! D27   D(15,2,6,42)         -141.5442         calculate D2E/DX2 analytically  !
 ! D28   D(15,2,6,43)          -24.6013         calculate D2E/DX2 analytically  !
 ! D29   D(2,3,4,5)             26.451          calculate D2E/DX2 analytically  !
 ! D30   D(2,3,4,9)            147.1575         calculate D2E/DX2 analytically  !
 ! D31   D(2,3,4,10)           -92.3594         calculate D2E/DX2 analytically  !
 ! D32   D(11,3,4,5)           -90.1442         calculate D2E/DX2 analytically  !
 ! D33   D(11,3,4,9)            30.5623         calculate D2E/DX2 analytically  !
 ! D34   D(11,3,4,10)          151.0454         calculate D2E/DX2 analytically  !
 ! D35   D(12,3,4,5)           148.8285         calculate D2E/DX2 analytically  !
 ! D36   D(12,3,4,9)           -90.465          calculate D2E/DX2 analytically  !
 ! D37   D(12,3,4,10)           30.018          calculate D2E/DX2 analytically  !
 ! D38   D(3,4,5,6)            -38.1373         calculate D2E/DX2 analytically  !
 ! D39   D(3,4,5,13)          -155.9295         calculate D2E/DX2 analytically  !
 ! D40   D(3,4,5,14)            77.0074         calculate D2E/DX2 analytically  !
 ! D41   D(9,4,5,6)           -159.0743         calculate D2E/DX2 analytically  !
 ! D42   D(9,4,5,13)            83.1334         calculate D2E/DX2 analytically  !
 ! D43   D(9,4,5,14)           -43.9296         calculate D2E/DX2 analytically  !
 ! D44   D(10,4,5,6)            81.4399         calculate D2E/DX2 analytically  !
 ! D45   D(10,4,5,13)          -36.3523         calculate D2E/DX2 analytically  !
 ! D46   D(10,4,5,14)         -163.4154         calculate D2E/DX2 analytically  !
 ! D47   D(4,5,6,2)             36.1757         calculate D2E/DX2 analytically  !
 ! D48   D(4,5,6,42)           -81.6978         calculate D2E/DX2 analytically  !
 ! D49   D(4,5,6,43)           160.901          calculate D2E/DX2 analytically  !
 ! D50   D(13,5,6,2)           158.5864         calculate D2E/DX2 analytically  !
 ! D51   D(13,5,6,42)           40.7128         calculate D2E/DX2 analytically  !
 ! D52   D(13,5,6,43)          -76.6884         calculate D2E/DX2 analytically  !
 ! D53   D(14,5,6,2)           -82.7764         calculate D2E/DX2 analytically  !
 ! D54   D(14,5,6,42)          159.3501         calculate D2E/DX2 analytically  !
 ! D55   D(14,5,6,43)           41.9488         calculate D2E/DX2 analytically  !
 ! D56   D(2,6,42,37)         -118.4721         calculate D2E/DX2 analytically  !
 ! D57   D(5,6,42,37)           -1.2067         calculate D2E/DX2 analytically  !
 ! D58   D(43,6,42,37)         120.1218         calculate D2E/DX2 analytically  !
 ! D59   D(1,8,34,22)         -169.9786         calculate D2E/DX2 analytically  !
 ! D60   D(1,8,34,35)           87.012          calculate D2E/DX2 analytically  !
 ! D61   D(1,8,34,36)          -64.3999         calculate D2E/DX2 analytically  !
 ! D62   D(19,17,18,22)         32.4675         calculate D2E/DX2 analytically  !
 ! D63   D(19,17,18,28)        154.4147         calculate D2E/DX2 analytically  !
 ! D64   D(19,17,18,33)        -81.5001         calculate D2E/DX2 analytically  !
 ! D65   D(20,17,18,22)       -152.8055         calculate D2E/DX2 analytically  !
 ! D66   D(20,17,18,28)        -30.8583         calculate D2E/DX2 analytically  !
 ! D67   D(20,17,18,33)         93.2269         calculate D2E/DX2 analytically  !
 ! D68   D(18,17,20,21)       -174.6758         calculate D2E/DX2 analytically  !
 ! D69   D(19,17,20,21)         -0.194          calculate D2E/DX2 analytically  !
 ! D70   D(17,18,22,23)        176.2585         calculate D2E/DX2 analytically  !
 ! D71   D(17,18,22,24)         64.761          calculate D2E/DX2 analytically  !
 ! D72   D(17,18,22,34)        -41.33           calculate D2E/DX2 analytically  !
 ! D73   D(28,18,22,23)         43.1062         calculate D2E/DX2 analytically  !
 ! D74   D(28,18,22,24)        -68.3913         calculate D2E/DX2 analytically  !
 ! D75   D(28,18,22,34)       -174.4824         calculate D2E/DX2 analytically  !
 ! D76   D(33,18,22,23)        -72.1987         calculate D2E/DX2 analytically  !
 ! D77   D(33,18,22,24)        176.3038         calculate D2E/DX2 analytically  !
 ! D78   D(33,18,22,34)         70.2128         calculate D2E/DX2 analytically  !
 ! D79   D(17,18,28,25)       -168.0336         calculate D2E/DX2 analytically  !
 ! D80   D(17,18,28,31)        -50.2059         calculate D2E/DX2 analytically  !
 ! D81   D(17,18,28,32)         71.4376         calculate D2E/DX2 analytically  !
 ! D82   D(22,18,28,25)        -43.9757         calculate D2E/DX2 analytically  !
 ! D83   D(22,18,28,31)         73.852          calculate D2E/DX2 analytically  !
 ! D84   D(22,18,28,32)       -164.5044         calculate D2E/DX2 analytically  !
 ! D85   D(33,18,28,25)         70.2334         calculate D2E/DX2 analytically  !
 ! D86   D(33,18,28,31)       -171.9388         calculate D2E/DX2 analytically  !
 ! D87   D(33,18,28,32)        -50.2953         calculate D2E/DX2 analytically  !
 ! D88   D(18,22,23,25)        -23.8946         calculate D2E/DX2 analytically  !
 ! D89   D(18,22,23,26)       -144.9918         calculate D2E/DX2 analytically  !
 ! D90   D(18,22,23,27)         97.1369         calculate D2E/DX2 analytically  !
 ! D91   D(24,22,23,25)         89.2194         calculate D2E/DX2 analytically  !
 ! D92   D(24,22,23,26)        -31.8777         calculate D2E/DX2 analytically  !
 ! D93   D(24,22,23,27)       -149.7491         calculate D2E/DX2 analytically  !
 ! D94   D(34,22,23,25)       -155.6622         calculate D2E/DX2 analytically  !
 ! D95   D(34,22,23,26)         83.2407         calculate D2E/DX2 analytically  !
 ! D96   D(34,22,23,27)        -34.6307         calculate D2E/DX2 analytically  !
 ! D97   D(18,22,34,8)          50.9547         calculate D2E/DX2 analytically  !
 ! D98   D(18,22,34,35)        153.3624         calculate D2E/DX2 analytically  !
 ! D99   D(18,22,34,36)        -54.0123         calculate D2E/DX2 analytically  !
 ! D100  D(23,22,34,8)        -179.2737         calculate D2E/DX2 analytically  !
 ! D101  D(23,22,34,35)        -76.866          calculate D2E/DX2 analytically  !
 ! D102  D(23,22,34,36)         75.7593         calculate D2E/DX2 analytically  !
 ! D103  D(24,22,34,8)         -61.2411         calculate D2E/DX2 analytically  !
 ! D104  D(24,22,34,35)         41.1666         calculate D2E/DX2 analytically  !
 ! D105  D(24,22,34,36)       -166.208          calculate D2E/DX2 analytically  !
 ! D106  D(22,23,25,28)         -3.4715         calculate D2E/DX2 analytically  !
 ! D107  D(22,23,25,29)       -125.7942         calculate D2E/DX2 analytically  !
 ! D108  D(22,23,25,30)        114.6335         calculate D2E/DX2 analytically  !
 ! D109  D(26,23,25,28)        114.3314         calculate D2E/DX2 analytically  !
 ! D110  D(26,23,25,29)         -7.9912         calculate D2E/DX2 analytically  !
 ! D111  D(26,23,25,30)       -127.5635         calculate D2E/DX2 analytically  !
 ! D112  D(27,23,25,28)       -122.6705         calculate D2E/DX2 analytically  !
 ! D113  D(27,23,25,29)        115.0069         calculate D2E/DX2 analytically  !
 ! D114  D(27,23,25,30)         -4.5654         calculate D2E/DX2 analytically  !
 ! D115  D(23,25,28,18)         28.2955         calculate D2E/DX2 analytically  !
 ! D116  D(23,25,28,31)        -88.4313         calculate D2E/DX2 analytically  !
 ! D117  D(23,25,28,32)        148.8581         calculate D2E/DX2 analytically  !
 ! D118  D(29,25,28,18)        150.5067         calculate D2E/DX2 analytically  !
 ! D119  D(29,25,28,31)         33.7799         calculate D2E/DX2 analytically  !
 ! D120  D(29,25,28,32)        -88.9307         calculate D2E/DX2 analytically  !
 ! D121  D(30,25,28,18)        -89.7653         calculate D2E/DX2 analytically  !
 ! D122  D(30,25,28,31)        153.5079         calculate D2E/DX2 analytically  !
 ! D123  D(30,25,28,32)         30.7973         calculate D2E/DX2 analytically  !
 ! D124  D(8,34,36,38)         115.3918         calculate D2E/DX2 analytically  !
 ! D125  D(8,34,36,39)         -45.6221         calculate D2E/DX2 analytically  !
 ! D126  D(22,34,36,38)        -85.148          calculate D2E/DX2 analytically  !
 ! D127  D(22,34,36,39)        113.838          calculate D2E/DX2 analytically  !
 ! D128  D(35,34,36,38)         21.7691         calculate D2E/DX2 analytically  !
 ! D129  D(35,34,36,39)       -139.2448         calculate D2E/DX2 analytically  !
 ! D130  D(40,37,41,42)       -143.6181         calculate D2E/DX2 analytically  !
 ! D131  D(40,37,42,6)        -106.6269         calculate D2E/DX2 analytically  !
 ! D132  D(41,37,42,6)         128.2241         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    258 maximum allowed number of steps=    258.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 15:16:10 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.183789   -1.068459   -0.577341
      2          6           0        3.616794   -0.703845   -0.284634
      3          6           0        4.223426    0.267954   -1.333136
      4          6           0        4.497687    1.563641   -0.567641
      5          6           0        4.697390    1.123048    0.867102
      6          7           0        3.679893    0.030646    1.014825
      7          8           0        1.920556   -2.041412   -1.391038
      8          8           0        1.272870   -0.429947   -0.080145
      9          1           0        5.370901    2.078801   -0.948903
     10          1           0        3.656597    2.245151   -0.634691
     11          1           0        5.144386   -0.167584   -1.700496
     12          1           0        3.564660    0.410505   -2.182447
     13          1           0        4.502443    1.879968    1.613712
     14          1           0        5.671935    0.683426    1.037983
     15          1           0        4.205120   -1.609568   -0.197737
     16          1           0        2.666803   -2.565973   -1.699985
     17          6           0       -1.911934    1.921945   -0.102918
     18          6           0       -3.012865    0.940202   -0.376311
     19          8           0       -0.757954    1.535276   -0.024409
     20          8           0       -2.264957    3.174008   -0.069873
     21          1           0       -1.494150    3.744297    0.027334
     22          7           0       -2.656487   -0.352176    0.238868
     23          6           0       -3.845996   -1.216842   -0.009100
     24          1           0       -2.628855   -0.215894    1.243281
     25          6           0       -5.033323   -0.242021   -0.199260
     26          1           0       -3.968393   -1.870654    0.844303
     27          1           0       -3.672324   -1.827068   -0.884594
     28          6           0       -4.454259    1.161190    0.043403
     29          1           0       -5.855097   -0.467132    0.470130
     30          1           0       -5.406073   -0.314031   -1.216119
     31          1           0       -4.500108    1.437332    1.093302
     32          1           0       -4.950740    1.928640   -0.538011
     33          1           0       -2.976581    0.806393   -1.458514
     34         29           0       -0.708408   -0.734551   -0.058748
     35         17           0       -0.518307   -2.030532    1.784485
     36          8           0       -0.807608   -0.503377   -2.096894
     37          8           0        1.814148    1.648586    1.444046
     38          1           0       -1.061570   -1.195977   -2.706520
     39          1           0       -0.382044    0.187297   -2.603538
     40          1           0        1.363031    2.022196    2.203217
     41          1           0        1.116431    1.479357    0.807949
     42          1           0        2.762758    0.434982    1.202730
     43          1           0        3.881384   -0.578692    1.804739
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.507357   0.000000
     3  C    2.552909   1.552982   0.000000
     4  C    3.504592   2.448991   1.529708   0.000000
     5  C    3.634186   2.414896   2.407670   1.514097   0.000000
     6  N    2.445680   1.494005   2.421707   2.350119   1.500155
     7  O    1.295389   2.427023   3.261861   4.507327   4.777427
     8  O    1.218472   2.368716   3.280676   3.822498   3.877681
     9  H    4.494551   3.355781   2.177958   1.083168   2.159851
    10  H    3.626633   2.969967   2.172194   1.084612   2.144236
    11  H    3.292140   2.150762   1.082965   2.167653   2.908281
    12  H    2.582732   2.201406   1.084261   2.192683   3.330247
    13  H    4.343972   3.326286   3.370512   2.204175   1.080906
    14  H    4.224398   2.810239   2.809448   2.175239   1.082685
    15  H    2.126659   1.083519   2.194209   3.208065   2.973786
    16  H    1.932920   2.524524   3.254043   4.657043   4.931744
    17  C    5.093382   6.123286   6.472385   6.436427   6.727729
    18  C    5.574975   6.831081   7.330166   7.538811   7.812013
    19  O    3.967244   4.921362   5.304057   5.283717   5.543059
    20  O    6.168257   7.048323   7.220810   6.969534   7.318377
    21  H    6.087322   6.782702   6.828361   6.404012   6.775790
    22  N    4.960598   6.304901   7.084417   7.450035   7.526651
    23  C    6.058318   7.485474   8.311033   8.812497   8.901250
    24  H    5.215657   6.448314   7.336606   7.565301   7.457087
    25  C    7.274108   8.662857   9.339869   9.707537   9.883689
    26  H    6.365056   7.756997   8.741898   9.244592   9.168346
    27  H    5.913032   7.399515   8.181270   8.851353   9.045647
    28  C    7.029960   8.290227   8.831475   8.981797   9.188722
    29  H    8.129113   9.504863  10.264928  10.600997  10.679009
    30  H    7.653967   9.079193   9.647780  10.101022  10.415612
    31  H    7.331065   8.506906   9.129901   9.150683   9.205646
    32  H    7.738582   8.966427   9.357106   9.455521   9.783135
    33  H    5.560661   6.865232   7.221201   7.565168   8.024873
    34  Cu   2.957235   4.331205   5.191538   5.713500   5.790555
    35  Cl   3.715525   4.810448   6.122633   6.603845   6.163615
    36  O    3.402472   4.785374   5.146803   5.895535   6.460304
    37  O    3.406607   3.431006   3.927277   3.354919   2.986995
    38  H    3.883558   5.291013   5.653358   6.564726   7.163398
    39  H    3.502270   4.707670   4.778157   5.463604   6.222670
    40  H    4.237605   4.324367   4.874938   4.208800   3.702921
    41  H    3.090250   3.494556   3.962974   3.651335   3.599128
    42  H    2.400873   2.058775   2.931223   2.723612   2.080597
    43  H    2.965806   2.109775   3.268036   3.255397   2.107356
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.629996   0.000000
     8  O    2.684188   2.175950   0.000000
     9  H    3.303131   5.392265   4.882870   0.000000
    10  H    2.761427   4.686205   3.625717   1.750783   0.000000
    11  H    3.091440   3.741667   4.205117   2.379590   3.028324
    12  H    3.221819   3.056355   3.221542   2.750881   2.402067
    13  H    2.110745   5.574216   4.316828   2.713070   2.429842
    14  H    2.096399   5.234284   4.673498   2.446510   3.049330
    15  H    2.106293   2.613367   3.162819   3.940477   3.917992
    16  H    3.890884   0.963066   3.021513   5.426803   5.026078
    17  C    6.007902   5.661752   3.959153   7.333483   5.603194
    18  C    6.896054   5.853062   4.509163   8.480083   6.800836
    19  O    4.799834   4.672771   2.826562   6.221975   4.512718
    20  O    6.811647   6.816495   5.050229   7.763923   6.020515
    21  H    6.444925   6.866325   5.009218   7.131328   5.405174
    22  N    6.395184   5.143873   3.943053   8.471092   6.882168
    23  C    7.696990   5.986885   5.179483   9.833396   8.286475
    24  H    6.317695   5.565006   4.125619   8.606241   7.006456
    25  C    8.801618   7.281111   6.310117  10.686255   9.049328
    26  H    7.882912   6.301240   5.513717  10.297388   8.790207
    27  H    7.817544   5.619852   5.201349   9.850882   8.387998
    28  C    8.269596   7.276850   5.945333   9.917684   8.211015
    29  H    9.563499   8.148809   7.149273  11.598209   9.952358
    30  H    9.362195   7.529537   6.775851  11.042654   9.435012
    31  H    8.300442   7.713529   6.179885  10.100441   8.376776
    32  H    8.972263   7.981458   6.671274  10.330908   8.613697
    33  H    7.143377   5.665377   4.635329   8.459266   6.837233
    34  Cu   4.582060   3.224025   2.004671   6.757612   5.316352
    35  Cl   4.739801   4.004013   3.040893   7.683801   6.446992
    36  O    5.486861   3.210399   2.898458   6.794078   5.442570
    37  O    2.506584   4.654579   2.633712   4.308339   2.841066
    38  H    6.150974   3.367243   3.596423   7.429002   6.196365
    39  H    5.442097   3.426261   3.080137   6.277896   4.941836
    40  H    3.278170   5.453661   3.351847   5.099224   3.655664
    41  H    2.951762   4.228235   2.111546   4.641808   3.019949
    42  H    1.019771   3.683675   2.147938   3.759531   2.729794
    43  H    1.017770   4.024598   3.221686   4.106516   3.738374
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.749857   0.000000
    13  H    3.948232   4.177270   0.000000
    14  H    2.915783   3.858272   1.769432   0.000000
    15  H    2.284693   2.903439   3.942919   2.989376   0.000000
    16  H    3.448288   3.146162   5.840938   5.204410   2.353270
    17  C    7.530607   6.049956   6.640242   7.768568   7.063917
    18  C    8.337949   6.841531   7.830913   8.802949   7.657188
    19  O    6.367623   4.960567   5.520329   6.572503   5.878111
    20  O    8.289966   6.788546   7.092722   8.391937   8.047412
    21  H    7.896732   6.448943   6.476994   7.857679   7.822800
    22  N    8.040449   6.719161   7.623840   8.430520   6.989514
    23  C    9.208080   7.892371   9.050977   9.762091   8.062896
    24  H    8.312126   7.105464   7.442128   8.351888   7.121943
    25  C   10.288100   8.847832   9.935821  10.816181   9.339112
    26  H    9.613490   8.432781   9.295925   9.974806   8.243805
    27  H    9.008549   7.685382   9.317213   9.864789   7.910323
    28  C    9.845852   8.355896   9.121679  10.186130   9.095059
    29  H   11.215613   9.825387  10.681540  11.598220  10.146880
    30  H   10.562587   9.051673  10.535666  11.348928   9.751438
    31  H   10.168448   8.765009   9.028437  10.200093   9.312968
    32  H   10.375794   8.804598   9.695099  10.810899   9.821633
    33  H    8.182744   6.593075   8.156405   9.002469   7.681358
    34  Cu   6.105079   4.907174   6.065130   6.627387   4.992768
    35  Cl   6.905198   6.194016   6.366247   6.800142   5.139764
    36  O    5.974623   4.467575   6.902577   7.295234   5.473381
    37  O    4.927180   4.212907   2.703563   3.997367   4.362083
    38  H    6.370523   4.925184   7.686617   7.930545   5.848339
    39  H    5.610958   3.975376   6.671473   7.082195   5.482579
    40  H    5.859416   5.165149   3.197445   4.660121   5.199208
    41  H    5.022861   4.009830   3.503544   4.630231   4.482506
    42  H    3.803151   3.478947   2.298564   2.924411   2.867386
    43  H    3.748447   4.120252   2.543072   2.320976   2.275395
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.607334   0.000000
    18  C    6.804705   1.500204   0.000000
    19  O    5.599711   1.219568   2.358510   0.000000
    20  O    7.741247   1.301299   2.375534   2.226784   0.000000
    21  H    7.753494   1.874160   3.214401   2.329042   0.963754
    22  N    6.082554   2.417189   1.475023   2.690022   3.561262
    23  C    6.862638   3.688005   2.341322   4.136471   4.667220
    24  H    6.498437   2.626135   2.026598   2.859004   3.653523
    25  C    8.181984   3.799355   2.347605   4.633372   4.398846
    26  H    7.140217   4.417019   3.209960   4.760456   5.402409
    27  H    6.433924   4.214865   2.889813   4.531978   5.258822
    28  C    8.224395   2.657739   1.517436   3.715805   2.976123
    29  H    9.040869   4.645924   3.282580   5.498643   5.141849
    30  H    8.395040   4.295092   2.829456   5.142482   4.831864
    31  H    8.671420   2.892134   2.149138   3.906736   3.060216
    32  H    8.920689   3.069803   2.181402   4.242402   2.997253
    33  H    6.578673   2.053185   1.091048   2.740480   2.835548
    34  Cu   4.176100   2.916744   2.866386   2.270627   4.207113
    35  Cl   4.751121   4.596364   4.440396   4.005560   5.794538
    36  O    4.059972   3.328312   3.147616   2.907536   4.444754
    37  O    5.326768   4.043700   5.207261   2.963935   4.610636
    38  H    4.097654   4.150096   3.714928   3.840006   5.243741
    39  H    4.206230   3.406269   3.528261   2.934325   4.345718
    40  H    6.163287   4.006707   5.193567   3.114159   4.433498
    41  H    5.005805   3.193205   4.329462   2.051650   3.882808
    42  H    4.176206   5.076270   6.008863   3.887407   5.865126
    43  H    4.208038   6.592031   7.388822   5.416466   7.441400
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.263433   0.000000
    23  C    5.490483   1.491331   0.000000
    24  H    4.295253   1.013993   2.012905   0.000000
    25  C    5.335524   2.419388   1.547961   2.804117   0.000000
    26  H    6.190072   2.096050   1.082011   2.166051   2.208064
    27  H    6.051129   2.114095   1.081216   2.865757   2.198721
    28  C    3.928733   2.358064   2.455153   2.582279   1.537271
    29  H    6.078656   3.209019   2.197320   3.327089   1.083545
    30  H    5.772291   3.111055   2.169286   3.710959   1.085417
    31  H    3.936262   2.707644   2.947506   2.501447   2.185237
    32  H    3.945154   3.327050   3.375539   3.628109   2.198486
    33  H    3.610627   2.079867   2.636316   2.909584   2.629654
    34  Cu   4.548063   2.007436   3.174827   2.377478   4.355137
    35  Cl   6.114614   3.126919   3.866853   2.835529   5.245892
    36  O    4.798585   2.982784   3.754959   3.815279   4.639611
    37  O    4.164602   5.044014   6.508421   4.822537   7.291276
    38  H    5.662808   3.454138   3.876795   4.360949   4.792829
    39  H    4.561854   3.680135   4.549910   4.473113   5.253500
    40  H    3.982911   5.064863   6.520711   4.676075   7.198050
    41  H    3.543225   4.232408   5.706377   4.134073   6.465067
    42  H    5.518549   5.560294   6.919009   5.430909   7.950018
    43  H    7.123466   6.726590   7.963018   6.544469   9.143378
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.754606   0.000000
    28  C    3.173261   3.225258   0.000000
    29  H    2.381078   2.906751   2.189949   0.000000
    30  H    2.955560   2.324882   2.160700   1.751713   0.000000
    31  H    3.359686   3.905587   1.086575   2.418951   3.036687
    32  H    4.160581   3.982438   1.083289   2.752078   2.386783
    33  H    3.667866   2.783623   2.136625   3.691529   2.686361
    34  Cu   3.568436   3.265029   4.199484   5.180698   4.856377
    35  Cl   3.579469   4.136811   5.358188   5.714287   5.986673
    36  O    4.528868   3.380596   4.544196   5.662868   4.685883
    37  O    6.795772   6.899573   6.441450   8.015117   7.941029
    38  H    4.638227   3.245570   4.962726   5.796570   4.676947
    39  H    5.383741   4.223550   4.953554   6.311103   5.236137
    40  H    6.739808   7.050263   6.264742   7.829541   7.935401
    41  H    6.089280   6.060472   5.631904   7.246043   7.060889
    42  H    7.124101   7.133307   7.345526   8.695857   8.552289
    43  H    8.013152   8.114768   8.695541   9.828158   9.769979
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.762281   0.000000
    33  H    3.038253   2.450320   0.000000
    34  Cu   4.518991   5.031864   3.078711   0.000000
    35  Cl   5.325275   6.380869   4.960675   2.261241   0.000000
    36  O    5.251501   5.050779   2.612943   2.053612   4.181029
    37  O    6.327518   7.054835   5.664382   3.781669   4.369457
    38  H    5.761641   5.439789   3.038794   2.710781   4.600081
    39  H    5.673417   5.307698   2.902754   2.726220   4.918544
    40  H    5.995863   6.883806   5.806779   4.123954   4.487691
    41  H    5.623940   6.230893   4.726784   2.997097   3.993158
    42  H    7.332524   8.047313   6.337206   3.874032   4.145188
    43  H    8.649850   9.475316   7.720037   4.956114   4.633091
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.903346   0.000000
    38  H    0.956993   5.795558   0.000000
    39  H    0.956464   4.831310   1.544606   0.000000
    40  H    5.438855   0.958870   6.351444   5.432958   0.000000
    41  H    4.008899   0.959201   4.924692   3.943741   1.517320
    42  H    4.951318   1.559144   5.706816   4.943562   2.340824
    43  H    6.100415   3.060120   6.720513   6.180329   3.642184
                   41         42         43
    41  H    0.000000
    42  H    1.989212   0.000000
    43  H    3.588053   1.625200   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.183789   -1.068459    0.577341
      2          6           0       -3.616794   -0.703845    0.284634
      3          6           0       -4.223426    0.267954    1.333136
      4          6           0       -4.497687    1.563641    0.567641
      5          6           0       -4.697390    1.123048   -0.867102
      6          7           0       -3.679893    0.030646   -1.014825
      7          8           0       -1.920556   -2.041412    1.391038
      8          8           0       -1.272870   -0.429947    0.080145
      9          1           0       -5.370901    2.078801    0.948903
     10          1           0       -3.656597    2.245151    0.634691
     11          1           0       -5.144386   -0.167584    1.700496
     12          1           0       -3.564660    0.410505    2.182447
     13          1           0       -4.502443    1.879968   -1.613712
     14          1           0       -5.671935    0.683426   -1.037983
     15          1           0       -4.205120   -1.609568    0.197737
     16          1           0       -2.666803   -2.565973    1.699985
     17          6           0        1.911934    1.921945    0.102918
     18          6           0        3.012865    0.940202    0.376311
     19          8           0        0.757954    1.535276    0.024409
     20          8           0        2.264957    3.174008    0.069873
     21          1           0        1.494150    3.744297   -0.027334
     22          7           0        2.656487   -0.352176   -0.238868
     23          6           0        3.845996   -1.216842    0.009100
     24          1           0        2.628855   -0.215894   -1.243281
     25          6           0        5.033323   -0.242021    0.199260
     26          1           0        3.968393   -1.870654   -0.844303
     27          1           0        3.672324   -1.827068    0.884594
     28          6           0        4.454259    1.161190   -0.043403
     29          1           0        5.855097   -0.467132   -0.470130
     30          1           0        5.406073   -0.314031    1.216119
     31          1           0        4.500108    1.437332   -1.093302
     32          1           0        4.950740    1.928640    0.538011
     33          1           0        2.976581    0.806393    1.458514
     34         29           0        0.708408   -0.734551    0.058748
     35         17           0        0.518307   -2.030532   -1.784485
     36          8           0        0.807608   -0.503377    2.096894
     37          8           0       -1.814148    1.648586   -1.444046
     38          1           0        1.061570   -1.195977    2.706520
     39          1           0        0.382044    0.187297    2.603538
     40          1           0       -1.363031    2.022196   -2.203217
     41          1           0       -1.116431    1.479357   -0.807949
     42          1           0       -2.762758    0.434982   -1.202730
     43          1           0       -3.881384   -0.578692   -1.804739
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4765343      0.1645366      0.1473412
 Leave Link  202 at Thu Jul  7 15:16:10 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2568.5259149273 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3048
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.73D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     209
 GePol: Fraction of low-weight points (<1% of avg)   =       6.86%
 GePol: Cavity surface area                          =    398.271 Ang**2
 GePol: Cavity volume                                =    426.902 Ang**3
 Leave Link  301 at Thu Jul  7 15:16:11 2022, MaxMem=  1073741824 cpu:         8.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.08D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.39D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   547   547   547 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 15:16:13 2022, MaxMem=  1073741824 cpu:        19.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 15:16:14 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.14186593096    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Thu Jul  7 15:16:18 2022, MaxMem=  1073741824 cpu:        61.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    27870912.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3031.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.52D-15 for   1969    569.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3031.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.40D-10 for   2739   2701.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.66D-15 for    568.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.87D-15 for   2493    188.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for    755.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.32D-16 for   2803      2.
 E= -3053.49674461203    
 DIIS: error= 6.36D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3053.49674461203     IErMin= 1 ErrMin= 6.36D-02
 ErrMax= 6.36D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D+01 BMatP= 1.69D+01
 IDIUse=3 WtCom= 3.64D-01 WtEn= 6.36D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.826 Goal=   None    Shift=    0.000
 Gap=     0.891 Goal=   None    Shift=    0.000
 GapD=    0.826 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=7.47D-01 MaxDP=1.93D+02              OVMax= 9.08D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.11D-01    CP:  2.98D+00
 E= -3054.22974349294     Delta-E=       -0.732998880913 Rises=F Damp=T
 DIIS: error= 3.15D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3054.22974349294     IErMin= 2 ErrMin= 3.15D-02
 ErrMax= 3.15D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D+00 BMatP= 1.69D+01
 IDIUse=3 WtCom= 6.85D-01 WtEn= 3.15D-01
 Coeff-Com:  0.245D+00 0.755D+00
 Coeff-En:   0.319D+00 0.681D+00
 Coeff:      0.268D+00 0.732D+00
 Gap=     0.563 Goal=   None    Shift=    0.000
 Gap=     0.028 Goal=   None    Shift=    0.000
 RMSDP=3.75D-01 MaxDP=1.02D+02 DE=-7.33D-01 OVMax= 5.72D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.72D-02    CP:  7.75D-01  2.88D-01
 E= -3055.45290264889     Delta-E=       -1.223159155949 Rises=F Damp=F
 DIIS: error= 1.04D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.45290264889     IErMin= 3 ErrMin= 1.04D-02
 ErrMax= 1.04D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-01 BMatP= 2.80D+00
 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01
 Coeff-Com:  0.130D+00 0.170D-01 0.853D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.117D+00 0.152D-01 0.868D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.256 Goal=   None    Shift=    0.000
 RMSDP=2.78D-02 MaxDP=6.72D+00 DE=-1.22D+00 OVMax= 1.20D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.50D-03    CP:  6.85D-01  1.84D-01  8.43D-01
 E= -3055.52067341963     Delta-E=       -0.067770770736 Rises=F Damp=F
 DIIS: error= 7.70D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.52067341963     IErMin= 4 ErrMin= 7.70D-03
 ErrMax= 7.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-01 BMatP= 5.92D-01
 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.70D-02
 Coeff-Com:  0.216D-01-0.269D-01 0.439D+00 0.566D+00
 Coeff-En:   0.000D+00 0.000D+00 0.195D+00 0.805D+00
 Coeff:      0.199D-01-0.248D-01 0.420D+00 0.584D+00
 Gap=     0.341 Goal=   None    Shift=    0.000
 Gap=     0.352 Goal=   None    Shift=    0.000
 RMSDP=4.30D-03 MaxDP=8.91D-01 DE=-6.78D-02 OVMax= 3.27D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.18D-03    CP:  6.85D-01  2.00D-01  8.84D-01  1.12D+00
 E= -3055.55385265406     Delta-E=       -0.033179234431 Rises=F Damp=F
 DIIS: error= 1.40D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.55385265406     IErMin= 5 ErrMin= 1.40D-03
 ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 2.19D-01
 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
 Coeff-Com: -0.126D-01 0.159D-01 0.418D-01 0.143D+00 0.812D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.124D-01 0.157D-01 0.412D-01 0.141D+00 0.815D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.279 Goal=   None    Shift=    0.000
 RMSDP=2.24D-03 MaxDP=4.55D-01 DE=-3.32D-02 OVMax= 2.75D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.19D-04    CP:  6.90D-01  2.08D-01  9.04D-01  1.14D+00  1.15D+00
 E= -3055.55668867057     Delta-E=       -0.002836016515 Rises=F Damp=F
 DIIS: error= 8.98D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.55668867057     IErMin= 6 ErrMin= 8.98D-04
 ErrMax= 8.98D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-03 BMatP= 1.08D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.98D-03
 Coeff-Com: -0.913D-02 0.231D-01-0.263D-01-0.115D-01 0.263D+00 0.761D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.905D-02 0.229D-01-0.260D-01-0.114D-01 0.260D+00 0.763D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=1.82D-03 MaxDP=3.22D-01 DE=-2.84D-03 OVMax= 1.37D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.35D-04    CP:  6.94D-01  2.15D-01  9.16D-01  1.11D+00  1.21D+00
                    CP:  1.48D+00
 E= -3055.55749973241     Delta-E=       -0.000811061834 Rises=F Damp=F
 DIIS: error= 3.36D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.55749973241     IErMin= 7 ErrMin= 3.36D-04
 ErrMax= 3.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-04 BMatP= 3.48D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.36D-03
 Coeff-Com: -0.139D-02 0.607D-02-0.187D-01-0.375D-01-0.160D+00 0.215D+00
 Coeff-Com:  0.997D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.138D-02 0.605D-02-0.187D-01-0.373D-01-0.160D+00 0.214D+00
 Coeff:      0.997D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=1.37D-03 MaxDP=3.63D-01 DE=-8.11D-04 OVMax= 1.50D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.36D-04    CP:  6.99D-01  2.20D-01  9.20D-01  1.07D+00  1.18D+00
                    CP:  1.89D+00  1.59D+00
 E= -3055.55778363939     Delta-E=       -0.000283906988 Rises=F Damp=F
 DIIS: error= 1.36D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.55778363939     IErMin= 8 ErrMin= 1.36D-04
 ErrMax= 1.36D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-05 BMatP= 4.88D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03
 Coeff-Com:  0.615D-03-0.324D-03-0.451D-02-0.128D-01-0.104D+00-0.316D-01
 Coeff-Com:  0.442D+00 0.711D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.614D-03-0.324D-03-0.451D-02-0.127D-01-0.104D+00-0.315D-01
 Coeff:      0.441D+00 0.711D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.52D-04 MaxDP=1.03D-01 DE=-2.84D-04 OVMax= 4.83D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  9.87D-05    CP:  6.99D-01  2.20D-01  9.19D-01  1.04D+00  1.14D+00
                    CP:  1.99D+00  1.81D+00  1.46D+00
 E= -3055.55782425813     Delta-E=       -0.000040618740 Rises=F Damp=F
 DIIS: error= 5.40D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.55782425813     IErMin= 9 ErrMin= 5.40D-05
 ErrMax= 5.40D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 8.25D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.370D-03-0.547D-03 0.882D-03 0.945D-03-0.337D-02-0.412D-01
 Coeff-Com: -0.268D-01 0.225D+00 0.845D+00
 Coeff:      0.370D-03-0.547D-03 0.882D-03 0.945D-03-0.337D-02-0.412D-01
 Coeff:     -0.268D-01 0.225D+00 0.845D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.50D-04 MaxDP=1.24D-01 DE=-4.06D-05 OVMax= 2.33D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.62D-05    CP:  6.98D-01  2.19D-01  9.17D-01  1.01D+00  1.10D+00
                    CP:  2.01D+00  1.94D+00  1.81D+00  1.65D+00
 E= -3055.55783437105     Delta-E=       -0.000010112915 Rises=F Damp=F
 DIIS: error= 4.05D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.55783437105     IErMin=10 ErrMin= 4.05D-05
 ErrMax= 4.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.92D-06 BMatP= 1.38D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.636D-04 0.539D-04 0.165D-02 0.309D-02 0.221D-01-0.122D-01
 Coeff-Com: -0.100D+00-0.847D-01 0.243D+00 0.927D+00
 Coeff:     -0.636D-04 0.539D-04 0.165D-02 0.309D-02 0.221D-01-0.122D-01
 Coeff:     -0.100D+00-0.847D-01 0.243D+00 0.927D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.76D-04 MaxDP=4.99D-02 DE=-1.01D-05 OVMax= 1.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.41D-05    CP:  6.98D-01  2.19D-01  9.16D-01  9.96D-01  1.08D+00
                    CP:  2.02D+00  2.05D+00  2.03D+00  1.97D+00  1.37D+00
 E= -3055.55783950437     Delta-E=       -0.000005133325 Rises=F Damp=F
 DIIS: error= 3.95D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.55783950437     IErMin=11 ErrMin= 3.95D-05
 ErrMax= 3.95D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-06 BMatP= 4.92D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.662D-04 0.120D-03 0.603D-03 0.829D-03 0.444D-02-0.266D-02
 Coeff-Com: -0.187D-01-0.529D-01-0.951D-01 0.246D+00 0.917D+00
 Coeff:     -0.662D-04 0.120D-03 0.603D-03 0.829D-03 0.444D-02-0.266D-02
 Coeff:     -0.187D-01-0.529D-01-0.951D-01 0.246D+00 0.917D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.26D-05 MaxDP=1.97D-02 DE=-5.13D-06 OVMax= 7.11D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.12D-05    CP:  6.98D-01  2.19D-01  9.15D-01  9.89D-01  1.07D+00
                    CP:  2.03D+00  2.09D+00  2.10D+00  2.10D+00  1.51D+00
                    CP:  1.77D+00
 E= -3055.55784269147     Delta-E=       -0.000003187093 Rises=F Damp=F
 DIIS: error= 3.45D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.55784269147     IErMin=12 ErrMin= 3.45D-05
 ErrMax= 3.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-06 BMatP= 2.26D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.327D-04-0.659D-04-0.622D-03-0.113D-02-0.963D-02 0.576D-02
 Coeff-Com:  0.413D-01 0.323D-01-0.120D+00-0.399D+00 0.151D+00 0.130D+01
 Coeff:      0.327D-04-0.659D-04-0.622D-03-0.113D-02-0.963D-02 0.576D-02
 Coeff:      0.413D-01 0.323D-01-0.120D+00-0.399D+00 0.151D+00 0.130D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.20D-05 MaxDP=2.27D-02 DE=-3.19D-06 OVMax= 1.01D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  6.97D-01  2.19D-01  9.15D-01  9.85D-01  1.06D+00
                    CP:  2.03D+00  2.12D+00  2.12D+00  2.18D+00  1.63D+00
                    CP:  2.63D+00  2.42D+00
 E= -3055.55784639648     Delta-E=       -0.000003705013 Rises=F Damp=F
 DIIS: error= 2.96D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.55784639648     IErMin=13 ErrMin= 2.96D-05
 ErrMax= 2.96D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 1.32D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-04-0.168D-03-0.842D-03-0.109D-02-0.491D-02 0.971D-02
 Coeff-Com:  0.230D-01 0.393D-01 0.338D-01-0.308D+00-0.622D+00 0.336D+00
 Coeff-Com:  0.150D+01
 Coeff:      0.675D-04-0.168D-03-0.842D-03-0.109D-02-0.491D-02 0.971D-02
 Coeff:      0.230D-01 0.393D-01 0.338D-01-0.308D+00-0.622D+00 0.336D+00
 Coeff:      0.150D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.49D-05 MaxDP=2.80D-02 DE=-3.71D-06 OVMax= 1.44D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.04D-05    CP:  6.97D-01  2.19D-01  9.15D-01  9.82D-01  1.05D+00
                    CP:  2.03D+00  2.12D+00  2.13D+00  2.25D+00  1.71D+00
                    CP:  3.00D+00  3.00D+00  2.67D+00
 E= -3055.55785046189     Delta-E=       -0.000004065411 Rises=F Damp=F
 DIIS: error= 2.05D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.55785046189     IErMin=14 ErrMin= 2.05D-05
 ErrMax= 2.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.28D-07 BMatP= 1.04D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.371D-04-0.159D-05-0.168D-03-0.157D-03 0.383D-02 0.236D-02
 Coeff-Com: -0.173D-01-0.790D-02 0.101D+00 0.151D+00-0.420D+00-0.102D+01
 Coeff-Com:  0.819D+00 0.139D+01
 Coeff:      0.371D-04-0.159D-05-0.168D-03-0.157D-03 0.383D-02 0.236D-02
 Coeff:     -0.173D-01-0.790D-02 0.101D+00 0.151D+00-0.420D+00-0.102D+01
 Coeff:      0.819D+00 0.139D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.80D-05 MaxDP=3.14D-02 DE=-4.07D-06 OVMax= 1.84D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.78D-05    CP:  6.97D-01  2.18D-01  9.15D-01  9.80D-01  1.05D+00
                    CP:  2.04D+00  2.12D+00  2.11D+00  2.33D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00
 E= -3055.55785355967     Delta-E=       -0.000003097781 Rises=F Damp=F
 DIIS: error= 9.49D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.55785355967     IErMin=15 ErrMin= 9.49D-06
 ErrMax= 9.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-07 BMatP= 5.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.852D-05 0.705D-04 0.318D-03 0.410D-03 0.283D-02-0.436D-02
 Coeff-Com: -0.144D-01-0.158D-01 0.283D-01 0.178D+00 0.765D-01-0.557D+00
 Coeff-Com: -0.285D+00 0.571D+00 0.102D+01
 Coeff:     -0.852D-05 0.705D-04 0.318D-03 0.410D-03 0.283D-02-0.436D-02
 Coeff:     -0.144D-01-0.158D-01 0.283D-01 0.178D+00 0.765D-01-0.557D+00
 Coeff:     -0.285D+00 0.571D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.25D-05 MaxDP=1.71D-02 DE=-3.10D-06 OVMax= 9.82D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  6.96D-01  2.18D-01  9.15D-01  9.78D-01  1.05D+00
                    CP:  2.04D+00  2.12D+00  2.12D+00  2.37D+00  1.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
 E= -3055.55785428204     Delta-E=       -0.000000722366 Rises=F Damp=F
 DIIS: error= 3.33D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.55785428204     IErMin=16 ErrMin= 3.33D-06
 ErrMax= 3.33D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.19D-08 BMatP= 1.78D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.128D-04 0.152D-04 0.174D-03 0.234D-03-0.916D-03-0.319D-02
 Coeff-Com:  0.273D-02 0.269D-02-0.205D-01-0.178D-01 0.131D+00 0.220D+00
 Coeff-Com: -0.314D+00-0.343D+00 0.257D+00 0.109D+01
 Coeff:     -0.128D-04 0.152D-04 0.174D-03 0.234D-03-0.916D-03-0.319D-02
 Coeff:      0.273D-02 0.269D-02-0.205D-01-0.178D-01 0.131D+00 0.220D+00
 Coeff:     -0.314D+00-0.343D+00 0.257D+00 0.109D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=8.04D-03 DE=-7.22D-07 OVMax= 4.01D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.73D-06    CP:  6.96D-01  2.18D-01  9.15D-01  9.77D-01  1.04D+00
                    CP:  2.05D+00  2.13D+00  2.13D+00  2.39D+00  1.82D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.93D+00
                    CP:  1.56D+00
 E= -3055.55785440203     Delta-E=       -0.000000119991 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.55785440203     IErMin=17 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.30D-09 BMatP= 5.19D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.638D-06-0.142D-04-0.347D-04-0.444D-04-0.293D-03 0.718D-03
 Coeff-Com:  0.198D-02 0.270D-02-0.304D-02-0.274D-01-0.147D-01 0.108D+00
 Coeff-Com:  0.479D-01-0.132D+00-0.203D+00 0.772D-01 0.114D+01
 Coeff:     -0.638D-06-0.142D-04-0.347D-04-0.444D-04-0.293D-03 0.718D-03
 Coeff:      0.198D-02 0.270D-02-0.304D-02-0.274D-01-0.147D-01 0.108D+00
 Coeff:      0.479D-01-0.132D+00-0.203D+00 0.772D-01 0.114D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.15D-06 MaxDP=1.56D-03 DE=-1.20D-07 OVMax= 1.14D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.41D-06    CP:  6.96D-01  2.18D-01  9.15D-01  9.77D-01  1.04D+00
                    CP:  2.05D+00  2.13D+00  2.13D+00  2.40D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  1.74D+00  1.29D+00
 E= -3055.55785442011     Delta-E=       -0.000000018081 Rises=F Damp=F
 DIIS: error= 8.07D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.55785442011     IErMin=18 ErrMin= 8.07D-07
 ErrMax= 8.07D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-09 BMatP= 9.30D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.262D-05-0.598D-05-0.601D-04-0.849D-04 0.233D-03 0.128D-02
 Coeff-Com: -0.311D-03-0.444D-03 0.333D-02-0.189D-02-0.359D-01-0.255D-01
 Coeff-Com:  0.943D-01 0.518D-01-0.134D+00-0.268D+00 0.349D+00 0.966D+00
 Coeff:      0.262D-05-0.598D-05-0.601D-04-0.849D-04 0.233D-03 0.128D-02
 Coeff:     -0.311D-03-0.444D-03 0.333D-02-0.189D-02-0.359D-01-0.255D-01
 Coeff:      0.943D-01 0.518D-01-0.134D+00-0.268D+00 0.349D+00 0.966D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=1.35D-03 DE=-1.81D-08 OVMax= 4.69D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.24D-07    CP:  6.96D-01  2.18D-01  9.15D-01  9.77D-01  1.04D+00
                    CP:  2.05D+00  2.13D+00  2.14D+00  2.40D+00  1.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.81D+00  1.46D+00  1.57D+00
 E= -3055.55785442513     Delta-E=       -0.000000005026 Rises=F Damp=F
 DIIS: error= 6.15D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.55785442513     IErMin=19 ErrMin= 6.15D-07
 ErrMax= 6.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-09 BMatP= 3.50D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.798D-06 0.287D-05-0.161D-04-0.236D-04 0.819D-04 0.281D-03
 Coeff-Com: -0.342D-03-0.680D-03 0.843D-03 0.439D-02-0.660D-02-0.306D-01
 Coeff-Com:  0.157D-01 0.473D-01 0.115D-01-0.103D+00-0.207D+00 0.296D+00
 Coeff-Com:  0.971D+00
 Coeff:      0.798D-06 0.287D-05-0.161D-04-0.236D-04 0.819D-04 0.281D-03
 Coeff:     -0.342D-03-0.680D-03 0.843D-03 0.439D-02-0.660D-02-0.306D-01
 Coeff:      0.157D-01 0.473D-01 0.115D-01-0.103D+00-0.207D+00 0.296D+00
 Coeff:      0.971D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.11D-06 MaxDP=7.75D-04 DE=-5.03D-09 OVMax= 2.36D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.70D-07    CP:  6.96D-01  2.18D-01  9.15D-01  9.76D-01  1.04D+00
                    CP:  2.05D+00  2.13D+00  2.14D+00  2.41D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.99D+00
                    CP:  1.83D+00  1.52D+00  1.87D+00  1.52D+00
 E= -3055.55785442711     Delta-E=       -0.000000001973 Rises=F Damp=F
 DIIS: error= 5.38D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785442711     IErMin=20 ErrMin= 5.38D-07
 ErrMax= 5.38D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-10 BMatP= 1.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-06 0.111D-05 0.185D-04 0.282D-04-0.969D-04-0.443D-03
 Coeff-Com:  0.161D-03 0.409D-03-0.467D-03-0.818D-03 0.778D-02 0.105D-01
 Coeff-Com: -0.225D-01-0.193D-01 0.335D-01 0.764D-01-0.615D-01-0.305D+00
 Coeff-Com: -0.133D+00 0.141D+01
 Coeff:     -0.570D-06 0.111D-05 0.185D-04 0.282D-04-0.969D-04-0.443D-03
 Coeff:      0.161D-03 0.409D-03-0.467D-03-0.818D-03 0.778D-02 0.105D-01
 Coeff:     -0.225D-01-0.193D-01 0.335D-01 0.764D-01-0.615D-01-0.305D+00
 Coeff:     -0.133D+00 0.141D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-06 MaxDP=3.08D-04 DE=-1.97D-09 OVMax= 2.54D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.55785442879     Delta-E=       -0.000000001685 Rises=F Damp=F
 DIIS: error= 4.39D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785442879     IErMin=20 ErrMin= 4.39D-07
 ErrMax= 4.39D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-10 BMatP= 5.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.966D-06 0.490D-05 0.416D-05-0.262D-05-0.591D-04 0.843D-04
 Coeff-Com:  0.253D-03 0.218D-03-0.949D-03 0.157D-03 0.829D-02-0.728D-03
 Coeff-Com: -0.148D-01-0.110D-01 0.290D-01 0.104D+00-0.803D-01-0.430D+00
 Coeff-Com: -0.221D+00 0.162D+01
 Coeff:     -0.966D-06 0.490D-05 0.416D-05-0.262D-05-0.591D-04 0.843D-04
 Coeff:      0.253D-03 0.218D-03-0.949D-03 0.157D-03 0.829D-02-0.728D-03
 Coeff:     -0.148D-01-0.110D-01 0.290D-01 0.104D+00-0.803D-01-0.430D+00
 Coeff:     -0.221D+00 0.162D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.43D-07 MaxDP=1.55D-04 DE=-1.69D-09 OVMax= 3.06D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  4.94D-07    CP:  1.00D+00
 E= -3055.55785443013     Delta-E=       -0.000000001337 Rises=F Damp=F
 DIIS: error= 3.22D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785443013     IErMin=20 ErrMin= 3.22D-07
 ErrMax= 3.22D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-10 BMatP= 3.21D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-04-0.174D-04 0.884D-04 0.292D-03-0.135D-03-0.382D-03
 Coeff-Com:  0.184D-03 0.126D-02-0.358D-02-0.593D-02 0.116D-01 0.940D-02
 Coeff-Com: -0.224D-01-0.387D-01 0.640D-01 0.183D+00-0.348D-01-0.106D+01
 Coeff-Com:  0.492D+00 0.141D+01
 Coeff:     -0.103D-04-0.174D-04 0.884D-04 0.292D-03-0.135D-03-0.382D-03
 Coeff:      0.184D-03 0.126D-02-0.358D-02-0.593D-02 0.116D-01 0.940D-02
 Coeff:     -0.224D-01-0.387D-01 0.640D-01 0.183D+00-0.348D-01-0.106D+01
 Coeff:      0.492D+00 0.141D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.29D-07 MaxDP=1.38D-04 DE=-1.34D-09 OVMax= 3.35D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.15D-07    CP:  1.00D+00  2.19D+00
 E= -3055.55785443090     Delta-E=       -0.000000000775 Rises=F Damp=F
 DIIS: error= 1.80D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785443090     IErMin=20 ErrMin= 1.80D-07
 ErrMax= 1.80D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-11 BMatP= 1.92D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-05 0.944D-05 0.198D-04-0.116D-03-0.260D-03-0.279D-03
 Coeff-Com:  0.807D-03 0.844D-03-0.389D-02-0.171D-02 0.792D-02 0.720D-02
 Coeff-Com: -0.156D-01-0.620D-01 0.582D-01 0.266D+00 0.549D-01-0.105D+01
 Coeff-Com:  0.148D+00 0.159D+01
 Coeff:      0.301D-05 0.944D-05 0.198D-04-0.116D-03-0.260D-03-0.279D-03
 Coeff:      0.807D-03 0.844D-03-0.389D-02-0.171D-02 0.792D-02 0.720D-02
 Coeff:     -0.156D-01-0.620D-01 0.582D-01 0.266D+00 0.549D-01-0.105D+01
 Coeff:      0.148D+00 0.159D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.16D-07 MaxDP=1.66D-04 DE=-7.75D-10 OVMax= 3.17D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.09D-07    CP:  1.00D+00  3.00D+00  2.03D+00
 E= -3055.55785443129     Delta-E=       -0.000000000389 Rises=F Damp=F
 DIIS: error= 6.28D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785443129     IErMin=20 ErrMin= 6.28D-08
 ErrMax= 6.28D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 7.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.414D-04-0.417D-04 0.938D-04 0.112D-03-0.201D-03-0.607D-03
 Coeff-Com:  0.475D-03 0.105D-02-0.201D-02-0.104D-03 0.572D-02 0.272D-02
 Coeff-Com: -0.286D-01-0.242D-01 0.783D-01 0.273D+00-0.370D+00-0.353D+00
 Coeff-Com:  0.340D+00 0.108D+01
 Coeff:     -0.414D-04-0.417D-04 0.938D-04 0.112D-03-0.201D-03-0.607D-03
 Coeff:      0.475D-03 0.105D-02-0.201D-02-0.104D-03 0.572D-02 0.272D-02
 Coeff:     -0.286D-01-0.242D-01 0.783D-01 0.273D+00-0.370D+00-0.353D+00
 Coeff:      0.340D+00 0.108D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.76D-07 MaxDP=3.12D-05 DE=-3.89D-10 OVMax= 1.12D-05

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.00D+00  3.00D+00  2.23D+00  1.64D+00
 E= -3055.55785443138     Delta-E=       -0.000000000089 Rises=F Damp=F
 DIIS: error= 4.21D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785443138     IErMin=20 ErrMin= 4.21D-08
 ErrMax= 4.21D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-12 BMatP= 1.72D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.768D-05 0.340D-05 0.570D-04 0.112D-03-0.162D-03-0.442D-03
 Coeff-Com:  0.443D-03 0.702D-03-0.976D-03-0.823D-03 0.227D-02 0.659D-02
 Coeff-Com: -0.151D-01-0.352D-01 0.573D-01 0.123D+00-0.126D+00-0.260D+00
 Coeff-Com:  0.319D+00 0.928D+00
 Coeff:     -0.768D-05 0.340D-05 0.570D-04 0.112D-03-0.162D-03-0.442D-03
 Coeff:      0.443D-03 0.702D-03-0.976D-03-0.823D-03 0.227D-02 0.659D-02
 Coeff:     -0.151D-01-0.352D-01 0.573D-01 0.123D+00-0.126D+00-0.260D+00
 Coeff:      0.319D+00 0.928D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.20D-08 MaxDP=1.90D-05 DE=-8.91D-11 OVMax= 2.68D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.46D-08    CP:  1.00D+00  3.00D+00  2.21D+00  1.84D+00  1.14D+00
 E= -3055.55785443133     Delta-E=        0.000000000048 Rises=F Damp=F
 DIIS: error= 3.27D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.55785443138     IErMin=20 ErrMin= 3.27D-08
 ErrMax= 3.27D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 4.36D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-04 0.212D-04-0.128D-04-0.980D-04 0.589D-04 0.611D-03
 Coeff-Com:  0.449D-04-0.112D-02-0.986D-03 0.186D-02 0.705D-02-0.315D-02
 Coeff-Com: -0.277D-01-0.271D-01 0.101D+00 0.321D-01-0.128D+00-0.139D+00
 Coeff-Com:  0.204D+00 0.979D+00
 Coeff:      0.136D-04 0.212D-04-0.128D-04-0.980D-04 0.589D-04 0.611D-03
 Coeff:      0.449D-04-0.112D-02-0.986D-03 0.186D-02 0.705D-02-0.315D-02
 Coeff:     -0.277D-01-0.271D-01 0.101D+00 0.321D-01-0.128D+00-0.139D+00
 Coeff:      0.204D+00 0.979D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.67D-08 MaxDP=1.99D-05 DE= 4.82D-11 OVMax= 8.88D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.64D-08    CP:  1.00D+00  3.00D+00  2.16D+00  1.94D+00  1.18D+00
                    CP:  1.29D+00
 E= -3055.55785443133     Delta-E=        0.000000000003 Rises=F Damp=F
 DIIS: error= 2.79D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.55785443138     IErMin=20 ErrMin= 2.79D-08
 ErrMax= 2.79D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-13 BMatP= 1.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.785D-05-0.168D-04 0.558D-04 0.142D-03-0.309D-04-0.256D-03
 Coeff-Com: -0.428D-04 0.166D-03 0.268D-03-0.189D-03 0.135D-02-0.158D-03
 Coeff-Com: -0.140D-01 0.126D-02 0.271D-01 0.161D-01-0.802D-01-0.119D+00
 Coeff-Com:  0.162D+00 0.100D+01
 Coeff:     -0.785D-05-0.168D-04 0.558D-04 0.142D-03-0.309D-04-0.256D-03
 Coeff:     -0.428D-04 0.166D-03 0.268D-03-0.189D-03 0.135D-02-0.158D-03
 Coeff:     -0.140D-01 0.126D-02 0.271D-01 0.161D-01-0.802D-01-0.119D+00
 Coeff:      0.162D+00 0.100D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.84D-08 MaxDP=4.42D-06 DE= 2.73D-12 OVMax= 6.53D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.24D-09    CP:  1.00D+00  3.00D+00  2.19D+00  1.98D+00  1.25D+00
                    CP:  1.34D+00  1.56D+00
 E= -3055.55785443136     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 2.45D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.55785443138     IErMin=20 ErrMin= 2.45D-08
 ErrMax= 2.45D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-13 BMatP= 6.66D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.807D-05-0.317D-04-0.562D-04-0.115D-03-0.138D-05 0.460D-03
 Coeff-Com:  0.347D-03-0.893D-03-0.327D-02 0.172D-02 0.137D-01 0.141D-01
 Coeff-Com: -0.546D-01-0.161D-01 0.720D-01 0.779D-01-0.132D+00-0.619D+00
 Coeff-Com:  0.713D-01 0.157D+01
 Coeff:     -0.807D-05-0.317D-04-0.562D-04-0.115D-03-0.138D-05 0.460D-03
 Coeff:      0.347D-03-0.893D-03-0.327D-02 0.172D-02 0.137D-01 0.141D-01
 Coeff:     -0.546D-01-0.161D-01 0.720D-01 0.779D-01-0.132D+00-0.619D+00
 Coeff:      0.713D-01 0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=1.00D-05 DE=-2.55D-11 OVMax= 1.16D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  6.60D-09    CP:  1.00D+00  3.00D+00  2.22D+00  2.05D+00  1.35D+00
                    CP:  1.36D+00  2.56D+00  2.63D+00
 E= -3055.55785443146     Delta-E=       -0.000000000099 Rises=F Damp=F
 DIIS: error= 1.84D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.55785443146     IErMin=20 ErrMin= 1.84D-08
 ErrMax= 1.84D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-13 BMatP= 4.84D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.502D-04-0.184D-03-0.629D-04 0.311D-03 0.354D-03-0.622D-04
 Coeff-Com: -0.979D-03-0.159D-02 0.688D-03 0.840D-02 0.169D-01-0.294D-01
 Coeff-Com: -0.296D-01 0.195D-01 0.107D+00 0.571D-01-0.358D+00-0.984D+00
 Coeff-Com:  0.389D+00 0.181D+01
 Coeff:     -0.502D-04-0.184D-03-0.629D-04 0.311D-03 0.354D-03-0.622D-04
 Coeff:     -0.979D-03-0.159D-02 0.688D-03 0.840D-02 0.169D-01-0.294D-01
 Coeff:     -0.296D-01 0.195D-01 0.107D+00 0.571D-01-0.358D+00-0.984D+00
 Coeff:      0.389D+00 0.181D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.49D-08 MaxDP=2.76D-05 DE=-9.91D-11 OVMax= 1.91D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  3.06D-08    CP:  1.00D+00  3.00D+00  2.26D+00  2.20D+00  1.47D+00
                    CP:  1.30D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.55785443137     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 9.63D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.55785443146     IErMin=20 ErrMin= 9.63D-09
 ErrMax= 9.63D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-13 BMatP= 3.03D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.126D-04 0.148D-03 0.612D-04-0.341D-03-0.407D-03 0.486D-03
 Coeff-Com:  0.295D-02-0.107D-02-0.108D-01-0.908D-02 0.434D-01 0.432D-02
 Coeff-Com: -0.615D-01-0.225D-01 0.135D+00 0.303D+00-0.459D+00-0.815D+00
 Coeff-Com:  0.574D+00 0.132D+01
 Coeff:      0.126D-04 0.148D-03 0.612D-04-0.341D-03-0.407D-03 0.486D-03
 Coeff:      0.295D-02-0.107D-02-0.108D-01-0.908D-02 0.434D-01 0.432D-02
 Coeff:     -0.615D-01-0.225D-01 0.135D+00 0.303D+00-0.459D+00-0.815D+00
 Coeff:      0.574D+00 0.132D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.04D-08 MaxDP=2.35D-05 DE= 8.19D-11 OVMax= 1.45D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.21D-08    CP:  1.00D+00  3.00D+00  2.29D+00  2.29D+00  1.57D+00
                    CP:  1.17D+00  3.00D+00  3.00D+00  3.00D+00  1.95D+00
 E= -3055.55785443142     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 2.51D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.55785443146     IErMin=20 ErrMin= 2.51D-09
 ErrMax= 2.51D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-14 BMatP= 1.04D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.566D-04-0.583D-04-0.101D-03 0.772D-04 0.397D-03 0.908D-04
 Coeff-Com: -0.123D-02-0.202D-02 0.332D-02 0.529D-02-0.257D-02-0.926D-02
 Coeff-Com: -0.551D-02 0.250D-01 0.714D-01-0.105D-01-0.160D+00-0.125D+00
 Coeff-Com:  0.228D+00 0.983D+00
 Coeff:      0.566D-04-0.583D-04-0.101D-03 0.772D-04 0.397D-03 0.908D-04
 Coeff:     -0.123D-02-0.202D-02 0.332D-02 0.529D-02-0.257D-02-0.926D-02
 Coeff:     -0.551D-02 0.250D-01 0.714D-01-0.105D-01-0.160D+00-0.125D+00
 Coeff:      0.228D+00 0.983D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.29D-08 MaxDP=4.44D-06 DE=-4.73D-11 OVMax= 3.70D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  2.59D-09    CP:  1.00D+00  3.00D+00  2.30D+00  2.31D+00  1.62D+00
                    CP:  1.14D+00  3.00D+00  3.00D+00  3.00D+00  2.20D+00
                    CP:  1.11D+00
 E= -3055.55785443134     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 6.93D-10 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.55785443146     IErMin=20 ErrMin= 6.93D-10
 ErrMax= 6.93D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-15 BMatP= 2.37D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.76D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-8.10D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-9.67D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-9.85D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com: -0.247D-03-0.414D-04 0.107D-02 0.243D-02-0.594D-02-0.192D-02
 Coeff-Com:  0.780D-02 0.445D-02-0.143D-01-0.296D-01 0.462D-01 0.891D-01
 Coeff-Com: -0.789D-01-0.162D+00 0.942D-01 0.105D+01
 Coeff:     -0.247D-03-0.414D-04 0.107D-02 0.243D-02-0.594D-02-0.192D-02
 Coeff:      0.780D-02 0.445D-02-0.143D-01-0.296D-01 0.462D-01 0.891D-01
 Coeff:     -0.789D-01-0.162D+00 0.942D-01 0.105D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.34D-09 MaxDP=1.96D-06 DE= 8.37D-11 OVMax= 7.80D-08

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.18D-09    CP:  1.00D+00  3.00D+00  2.31D+00  2.31D+00  1.63D+00
                    CP:  1.09D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.15D+00  1.42D+00
 E= -3055.55785443137     Delta-E=       -0.000000000035 Rises=F Damp=F
 DIIS: error= 4.64D-10 at cycle  33 NSaved=  17.
 NSaved=17 IEnMin=13 EnMin= -3055.55785443146     IErMin=17 ErrMin= 4.64D-10
 ErrMax= 4.64D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-15 BMatP= 2.77D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.65D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.89D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.256D-03 0.328D-03-0.241D-02 0.277D-03 0.433D-02 0.263D-03
 Coeff-Com: -0.119D-01-0.183D-01 0.375D-01 0.652D-01-0.433D-01-0.121D+00
 Coeff-Com: -0.581D-01 0.537D+00 0.610D+00
 Coeff:      0.256D-03 0.328D-03-0.241D-02 0.277D-03 0.433D-02 0.263D-03
 Coeff:     -0.119D-01-0.183D-01 0.375D-01 0.652D-01-0.433D-01-0.121D+00
 Coeff:     -0.581D-01 0.537D+00 0.610D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.10D-09 MaxDP=7.02D-07 DE=-3.55D-11 OVMax= 2.80D-08

 Error on total polarization charges =  0.01348
 SCF Done:  E(UBHandHLYP) =  -3055.55785443     A.U. after   33 cycles
            NFock= 33  Conv=0.21D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.045015746812D+03 PE=-1.233586469036D+04 EE= 3.666765174188D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  7 15:27:43 2022, MaxMem=  1073741824 cpu:     10908.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.16498023D+03


 **** Warning!!: The largest beta MO coefficient is  0.16601163D+03

 Leave Link  801 at Thu Jul  7 15:27:44 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 15:27:46 2022, MaxMem=  1073741824 cpu:        19.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 15:27:47 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 15:40:10 2022, MaxMem=  1073741824 cpu:     11819.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.49D+02 2.27D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 5.08D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.44D-01 1.34D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.24D-03 5.15D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.03D-05 7.18D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.14D-07 4.79D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.43D-09 2.64D-06.
     36 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.80D-11 3.30D-07.
      3 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.73D-13 2.14D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.19D-14 6.28D-09.
      1 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.14D-15 2.04D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   922 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  7 16:44:39 2022, MaxMem=  1073741824 cpu:     61790.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43270-102.75492 -39.83304 -34.90149 -34.88716
 Alpha  occ. eigenvalues --  -34.86191 -19.81593 -19.80099 -19.77618 -19.77394
 Alpha  occ. eigenvalues --  -19.75346 -19.73455 -14.93628 -14.88473 -10.81811
 Alpha  occ. eigenvalues --  -10.79576 -10.70526 -10.67460 -10.66353 -10.64320
 Alpha  occ. eigenvalues --  -10.63424 -10.61869 -10.61456 -10.60630  -9.83271
 Alpha  occ. eigenvalues --   -7.48364  -7.48022  -7.47996  -4.81612  -3.27432
 Alpha  occ. eigenvalues --   -3.24645  -3.19536  -1.33698  -1.31787  -1.24618
 Alpha  occ. eigenvalues --   -1.22264  -1.21858  -1.19072  -1.15845  -1.11559
 Alpha  occ. eigenvalues --   -0.94971  -0.92069  -0.91793  -0.89604  -0.87416
 Alpha  occ. eigenvalues --   -0.80885  -0.79566  -0.77377  -0.74447  -0.73917
 Alpha  occ. eigenvalues --   -0.71007  -0.70714  -0.69035  -0.68427  -0.68176
 Alpha  occ. eigenvalues --   -0.66019  -0.65519  -0.63425  -0.62995  -0.61585
 Alpha  occ. eigenvalues --   -0.61422  -0.59747  -0.59170  -0.58070  -0.57477
 Alpha  occ. eigenvalues --   -0.56891  -0.56014  -0.55896  -0.55368  -0.54680
 Alpha  occ. eigenvalues --   -0.54321  -0.52647  -0.52168  -0.51459  -0.50861
 Alpha  occ. eigenvalues --   -0.50301  -0.48990  -0.47949  -0.47141  -0.46852
 Alpha  occ. eigenvalues --   -0.46344  -0.46276  -0.45510  -0.45282  -0.44787
 Alpha  occ. eigenvalues --   -0.44430  -0.43523  -0.42874  -0.41886  -0.41538
 Alpha  occ. eigenvalues --   -0.40943  -0.39979  -0.35627  -0.34963  -0.34621
 Alpha virt. eigenvalues --   -0.01406  -0.01211   0.00279   0.00870   0.01133
 Alpha virt. eigenvalues --    0.01476   0.02405   0.02563   0.02949   0.03777
 Alpha virt. eigenvalues --    0.03879   0.04230   0.04447   0.04791   0.05283
 Alpha virt. eigenvalues --    0.05610   0.05937   0.06548   0.06776   0.06890
 Alpha virt. eigenvalues --    0.07717   0.07947   0.08379   0.08939   0.09316
 Alpha virt. eigenvalues --    0.09486   0.09995   0.10160   0.10595   0.11007
 Alpha virt. eigenvalues --    0.11237   0.11708   0.11875   0.12265   0.12380
 Alpha virt. eigenvalues --    0.12710   0.13357   0.13522   0.13761   0.13904
 Alpha virt. eigenvalues --    0.13993   0.14304   0.14433   0.14562   0.15109
 Alpha virt. eigenvalues --    0.15376   0.15718   0.16051   0.16232   0.16549
 Alpha virt. eigenvalues --    0.16627   0.16987   0.17433   0.17550   0.17690
 Alpha virt. eigenvalues --    0.18087   0.18139   0.18391   0.18439   0.18793
 Alpha virt. eigenvalues --    0.18978   0.19287   0.19518   0.19738   0.20042
 Alpha virt. eigenvalues --    0.20155   0.20437   0.20880   0.20946   0.21325
 Alpha virt. eigenvalues --    0.21423   0.21882   0.22147   0.22496   0.22893
 Alpha virt. eigenvalues --    0.23105   0.23473   0.23801   0.24636   0.24901
 Alpha virt. eigenvalues --    0.25726   0.26002   0.26524   0.26785   0.26891
 Alpha virt. eigenvalues --    0.26939   0.27622   0.28349   0.28846   0.29004
 Alpha virt. eigenvalues --    0.29302   0.29746   0.30638   0.30716   0.31160
 Alpha virt. eigenvalues --    0.31768   0.31912   0.32272   0.32661   0.32730
 Alpha virt. eigenvalues --    0.33078   0.33143   0.33636   0.33786   0.34141
 Alpha virt. eigenvalues --    0.34283   0.35075   0.35179   0.35780   0.35997
 Alpha virt. eigenvalues --    0.36467   0.37392   0.37548   0.37950   0.38870
 Alpha virt. eigenvalues --    0.38920   0.39267   0.39660   0.40155   0.40742
 Alpha virt. eigenvalues --    0.41476   0.41778   0.42047   0.42231   0.42507
 Alpha virt. eigenvalues --    0.43220   0.43601   0.43861   0.44009   0.44070
 Alpha virt. eigenvalues --    0.45177   0.45833   0.46023   0.46456   0.46887
 Alpha virt. eigenvalues --    0.47226   0.48026   0.48691   0.48840   0.49336
 Alpha virt. eigenvalues --    0.50364   0.50660   0.51504   0.51893   0.53127
 Alpha virt. eigenvalues --    0.54080   0.55743   0.57283   0.58407   0.59143
 Alpha virt. eigenvalues --    0.61194   0.62585   0.63248   0.64388   0.67522
 Alpha virt. eigenvalues --    0.69675   0.73412   0.74319   0.75124   0.76315
 Alpha virt. eigenvalues --    0.77446   0.78016   0.78272   0.78834   0.79239
 Alpha virt. eigenvalues --    0.79583   0.80676   0.81056   0.81720   0.82376
 Alpha virt. eigenvalues --    0.82964   0.83369   0.83980   0.84506   0.85288
 Alpha virt. eigenvalues --    0.86580   0.88287   0.88419   0.90355   0.91582
 Alpha virt. eigenvalues --    0.91960   0.92622   0.93579   0.95724   0.96408
 Alpha virt. eigenvalues --    0.97931   0.99065   1.00043   1.01035   1.02552
 Alpha virt. eigenvalues --    1.02902   1.03987   1.04332   1.06608   1.07999
 Alpha virt. eigenvalues --    1.08528   1.09746   1.10602   1.11014   1.11713
 Alpha virt. eigenvalues --    1.12065   1.12726   1.13127   1.14077   1.14402
 Alpha virt. eigenvalues --    1.15942   1.17259   1.17495   1.18078   1.18850
 Alpha virt. eigenvalues --    1.19216   1.19591   1.20782   1.21583   1.21919
 Alpha virt. eigenvalues --    1.22392   1.23110   1.24331   1.24943   1.25110
 Alpha virt. eigenvalues --    1.26147   1.26944   1.27424   1.28479   1.29931
 Alpha virt. eigenvalues --    1.31229   1.31970   1.32430   1.32819   1.33979
 Alpha virt. eigenvalues --    1.34737   1.34854   1.36071   1.38293   1.39482
 Alpha virt. eigenvalues --    1.40052   1.41868   1.42066   1.42801   1.44471
 Alpha virt. eigenvalues --    1.45603   1.45816   1.46523   1.47761   1.48991
 Alpha virt. eigenvalues --    1.51030   1.51163   1.51953   1.54685   1.55194
 Alpha virt. eigenvalues --    1.56041   1.56988   1.58664   1.59502   1.60311
 Alpha virt. eigenvalues --    1.62560   1.62715   1.64028   1.65566   1.66566
 Alpha virt. eigenvalues --    1.68163   1.69464   1.70541   1.71996   1.73676
 Alpha virt. eigenvalues --    1.73852   1.75038   1.76725   1.77184   1.77365
 Alpha virt. eigenvalues --    1.78568   1.79755   1.80253   1.82598   1.82981
 Alpha virt. eigenvalues --    1.83789   1.84118   1.86352   1.86925   1.87908
 Alpha virt. eigenvalues --    1.88442   1.89434   1.90401   1.90918   1.93250
 Alpha virt. eigenvalues --    1.94284   1.95530   1.95779   1.96252   1.98195
 Alpha virt. eigenvalues --    1.99158   2.00158   2.01244   2.02157   2.05739
 Alpha virt. eigenvalues --    2.06062   2.06154   2.07319   2.09706   2.10069
 Alpha virt. eigenvalues --    2.10124   2.12764   2.13395   2.14958   2.15911
 Alpha virt. eigenvalues --    2.18633   2.18903   2.20144   2.21485   2.22342
 Alpha virt. eigenvalues --    2.23853   2.23883   2.25240   2.26431   2.26827
 Alpha virt. eigenvalues --    2.31362   2.32690   2.33240   2.34338   2.36873
 Alpha virt. eigenvalues --    2.37376   2.37602   2.38685   2.39819   2.40003
 Alpha virt. eigenvalues --    2.41150   2.41342   2.42231   2.43278   2.44018
 Alpha virt. eigenvalues --    2.45287   2.45802   2.46789   2.47085   2.48541
 Alpha virt. eigenvalues --    2.49816   2.50742   2.52173   2.52893   2.53430
 Alpha virt. eigenvalues --    2.53746   2.54717   2.55278   2.56333   2.57877
 Alpha virt. eigenvalues --    2.58684   2.58967   2.59764   2.60279   2.61293
 Alpha virt. eigenvalues --    2.62576   2.63294   2.64103   2.64271   2.65030
 Alpha virt. eigenvalues --    2.65700   2.66023   2.67073   2.67140   2.67421
 Alpha virt. eigenvalues --    2.70021   2.70633   2.71090   2.72162   2.72415
 Alpha virt. eigenvalues --    2.73148   2.74314   2.74567   2.75195   2.75972
 Alpha virt. eigenvalues --    2.76831   2.77070   2.78788   2.80613   2.82665
 Alpha virt. eigenvalues --    2.83845   2.83982   2.84652   2.86421   2.87149
 Alpha virt. eigenvalues --    2.88277   2.89747   2.90485   2.91439   2.92390
 Alpha virt. eigenvalues --    2.94402   2.95295   2.96890   2.97235   2.97906
 Alpha virt. eigenvalues --    2.99177   2.99634   3.01800   3.02725   3.05379
 Alpha virt. eigenvalues --    3.06910   3.09334   3.10795   3.11920   3.12671
 Alpha virt. eigenvalues --    3.16195   3.17663   3.19311   3.21537   3.22227
 Alpha virt. eigenvalues --    3.25110   3.27355   3.29986   3.34642   3.39000
 Alpha virt. eigenvalues --    3.42366   3.43608   3.46514   3.46867   3.49132
 Alpha virt. eigenvalues --    3.51435   3.52698   3.53863   3.55490   3.59092
 Alpha virt. eigenvalues --    3.60228   3.63193   3.64969   3.66541   3.67630
 Alpha virt. eigenvalues --    3.68071   3.70514   3.71777   3.72464   3.73944
 Alpha virt. eigenvalues --    3.76289   3.80264   3.91393   4.05862   4.11877
 Alpha virt. eigenvalues --    4.24037   4.50895   4.52581   4.57611   4.60093
 Alpha virt. eigenvalues --    4.60962   4.63393   4.63903   4.65511   4.69373
 Alpha virt. eigenvalues --    4.70722   4.73175   4.81537   4.88509   4.94043
 Alpha virt. eigenvalues --    4.96076   4.96774   5.00076   5.04521   5.12729
 Alpha virt. eigenvalues --   41.51270
  Beta  occ. eigenvalues -- -325.43229-102.75418 -39.80440 -34.86219 -34.85825
  Beta  occ. eigenvalues --  -34.85334 -19.81593 -19.80098 -19.77460 -19.77303
  Beta  occ. eigenvalues --  -19.75323 -19.73455 -14.93628 -14.88196 -10.81816
  Beta  occ. eigenvalues --  -10.79577 -10.70518 -10.67467 -10.66353 -10.64326
  Beta  occ. eigenvalues --  -10.63425 -10.61869 -10.61448 -10.60620  -9.83198
  Beta  occ. eigenvalues --   -7.48115  -7.47976  -7.47954  -4.75105  -3.17260
  Beta  occ. eigenvalues --   -3.16412  -3.15910  -1.33600  -1.31774  -1.24422
  Beta  occ. eigenvalues --   -1.22174  -1.21733  -1.19065  -1.15836  -1.11188
  Beta  occ. eigenvalues --   -0.94961  -0.92028  -0.91622  -0.89563  -0.86812
  Beta  occ. eigenvalues --   -0.80801  -0.79539  -0.77364  -0.74290  -0.73820
  Beta  occ. eigenvalues --   -0.70853  -0.70610  -0.68666  -0.68342  -0.67716
  Beta  occ. eigenvalues --   -0.65434  -0.64534  -0.63142  -0.61334  -0.61088
  Beta  occ. eigenvalues --   -0.59394  -0.59108  -0.57989  -0.57392  -0.56901
  Beta  occ. eigenvalues --   -0.56163  -0.55322  -0.54298  -0.53274  -0.52244
  Beta  occ. eigenvalues --   -0.51621  -0.51517  -0.51146  -0.50765  -0.50272
  Beta  occ. eigenvalues --   -0.48679  -0.47817  -0.47055  -0.46767  -0.46437
  Beta  occ. eigenvalues --   -0.45939  -0.45478  -0.45194  -0.44666  -0.44457
  Beta  occ. eigenvalues --   -0.43502  -0.42884  -0.41912  -0.41346  -0.40738
  Beta  occ. eigenvalues --   -0.39914  -0.38261  -0.34722  -0.34474
  Beta virt. eigenvalues --   -0.05335  -0.01266  -0.01175   0.00298   0.00884
  Beta virt. eigenvalues --    0.01152   0.01483   0.02421   0.02591   0.02951
  Beta virt. eigenvalues --    0.03795   0.03887   0.04245   0.04449   0.04794
  Beta virt. eigenvalues --    0.05319   0.05619   0.05952   0.06569   0.06801
  Beta virt. eigenvalues --    0.06895   0.07735   0.07967   0.08393   0.08962
  Beta virt. eigenvalues --    0.09327   0.09490   0.10035   0.10195   0.10632
  Beta virt. eigenvalues --    0.11039   0.11250   0.11717   0.11890   0.12286
  Beta virt. eigenvalues --    0.12400   0.12719   0.13376   0.13580   0.13770
  Beta virt. eigenvalues --    0.13931   0.14017   0.14312   0.14458   0.14662
  Beta virt. eigenvalues --    0.15127   0.15416   0.15729   0.16082   0.16250
  Beta virt. eigenvalues --    0.16567   0.16669   0.16998   0.17458   0.17571
  Beta virt. eigenvalues --    0.17728   0.18119   0.18154   0.18416   0.18460
  Beta virt. eigenvalues --    0.18803   0.19011   0.19302   0.19554   0.19757
  Beta virt. eigenvalues --    0.20057   0.20166   0.20456   0.20917   0.20957
  Beta virt. eigenvalues --    0.21340   0.21433   0.21892   0.22162   0.22559
  Beta virt. eigenvalues --    0.22911   0.23140   0.23498   0.23835   0.24661
  Beta virt. eigenvalues --    0.24926   0.25744   0.26032   0.26539   0.26809
  Beta virt. eigenvalues --    0.26928   0.26986   0.27639   0.28411   0.28882
  Beta virt. eigenvalues --    0.29039   0.29414   0.29774   0.30662   0.30751
  Beta virt. eigenvalues --    0.31204   0.31800   0.31938   0.32325   0.32689
  Beta virt. eigenvalues --    0.32760   0.33098   0.33161   0.33674   0.33808
  Beta virt. eigenvalues --    0.34150   0.34354   0.35109   0.35216   0.35833
  Beta virt. eigenvalues --    0.36058   0.36490   0.37473   0.37573   0.38000
  Beta virt. eigenvalues --    0.38955   0.39002   0.39297   0.39684   0.40186
  Beta virt. eigenvalues --    0.40795   0.41504   0.41821   0.42124   0.42254
  Beta virt. eigenvalues --    0.42557   0.43251   0.43684   0.43973   0.44038
  Beta virt. eigenvalues --    0.44125   0.45200   0.45871   0.46074   0.46507
  Beta virt. eigenvalues --    0.46910   0.47303   0.48068   0.48726   0.48883
  Beta virt. eigenvalues --    0.49375   0.50394   0.50691   0.51582   0.51985
  Beta virt. eigenvalues --    0.53152   0.54116   0.55809   0.57368   0.58490
  Beta virt. eigenvalues --    0.59272   0.61285   0.62823   0.63574   0.64520
  Beta virt. eigenvalues --    0.67620   0.70210   0.73441   0.74387   0.75162
  Beta virt. eigenvalues --    0.76351   0.77464   0.78053   0.78330   0.78861
  Beta virt. eigenvalues --    0.79298   0.79677   0.80732   0.81076   0.81758
  Beta virt. eigenvalues --    0.82434   0.83079   0.83386   0.84192   0.84534
  Beta virt. eigenvalues --    0.85323   0.86656   0.88428   0.88575   0.90379
  Beta virt. eigenvalues --    0.91612   0.91988   0.92703   0.93709   0.95778
  Beta virt. eigenvalues --    0.96516   0.98067   0.99135   1.00210   1.01091
  Beta virt. eigenvalues --    1.02608   1.02945   1.04048   1.04580   1.06704
  Beta virt. eigenvalues --    1.08022   1.08606   1.09775   1.10835   1.11160
  Beta virt. eigenvalues --    1.11765   1.12240   1.12916   1.13209   1.14161
  Beta virt. eigenvalues --    1.14458   1.15997   1.17320   1.17661   1.18223
  Beta virt. eigenvalues --    1.18869   1.19290   1.19706   1.20941   1.21625
  Beta virt. eigenvalues --    1.21955   1.22412   1.23214   1.24393   1.24964
  Beta virt. eigenvalues --    1.25209   1.26205   1.26997   1.27474   1.28558
  Beta virt. eigenvalues --    1.30041   1.31294   1.32058   1.32497   1.32871
  Beta virt. eigenvalues --    1.34024   1.34783   1.35085   1.36136   1.38339
  Beta virt. eigenvalues --    1.39509   1.40129   1.41948   1.42100   1.42872
  Beta virt. eigenvalues --    1.44528   1.45653   1.45967   1.46572   1.47829
  Beta virt. eigenvalues --    1.49026   1.51088   1.51274   1.52026   1.54757
  Beta virt. eigenvalues --    1.55307   1.56151   1.57075   1.58730   1.59630
  Beta virt. eigenvalues --    1.60393   1.62653   1.62762   1.64111   1.65625
  Beta virt. eigenvalues --    1.66619   1.68293   1.69579   1.70570   1.72090
  Beta virt. eigenvalues --    1.73715   1.73919   1.75271   1.76888   1.77302
  Beta virt. eigenvalues --    1.77449   1.78636   1.79818   1.80398   1.82681
  Beta virt. eigenvalues --    1.83090   1.83850   1.84164   1.86497   1.87060
  Beta virt. eigenvalues --    1.88022   1.88459   1.89450   1.90477   1.90955
  Beta virt. eigenvalues --    1.93344   1.94417   1.95589   1.95852   1.96308
  Beta virt. eigenvalues --    1.98273   1.99190   2.00205   2.01310   2.02233
  Beta virt. eigenvalues --    2.05893   2.06209   2.06231   2.07413   2.09905
  Beta virt. eigenvalues --    2.10094   2.10268   2.12849   2.13502   2.15092
  Beta virt. eigenvalues --    2.16032   2.18675   2.18995   2.20333   2.21578
  Beta virt. eigenvalues --    2.22413   2.23904   2.24008   2.25269   2.26508
  Beta virt. eigenvalues --    2.27127   2.31507   2.32703   2.33418   2.34380
  Beta virt. eigenvalues --    2.36900   2.37595   2.37898   2.38751   2.40089
  Beta virt. eigenvalues --    2.40175   2.41254   2.41395   2.42481   2.43428
  Beta virt. eigenvalues --    2.44362   2.45431   2.46086   2.46874   2.47271
  Beta virt. eigenvalues --    2.48743   2.50130   2.51022   2.52538   2.53082
  Beta virt. eigenvalues --    2.53651   2.54231   2.55026   2.55386   2.56518
  Beta virt. eigenvalues --    2.58097   2.58784   2.59260   2.59984   2.60778
  Beta virt. eigenvalues --    2.61638   2.62820   2.63376   2.64265   2.64643
  Beta virt. eigenvalues --    2.65075   2.65749   2.66174   2.67137   2.67433
  Beta virt. eigenvalues --    2.67929   2.70065   2.70724   2.71254   2.72229
  Beta virt. eigenvalues --    2.72538   2.73238   2.74457   2.74891   2.75242
  Beta virt. eigenvalues --    2.76282   2.77164   2.77415   2.78857   2.80934
  Beta virt. eigenvalues --    2.83300   2.84026   2.84461   2.84725   2.86768
  Beta virt. eigenvalues --    2.87324   2.88558   2.89805   2.90681   2.91491
  Beta virt. eigenvalues --    2.92547   2.94442   2.96071   2.97053   2.97632
  Beta virt. eigenvalues --    2.97979   2.99487   2.99867   3.01809   3.03596
  Beta virt. eigenvalues --    3.05469   3.07011   3.10036   3.11241   3.12069
  Beta virt. eigenvalues --    3.12803   3.16249   3.17763   3.19383   3.22049
  Beta virt. eigenvalues --    3.22266   3.25437   3.27909   3.30619   3.34706
  Beta virt. eigenvalues --    3.39024   3.42382   3.43610   3.46521   3.46877
  Beta virt. eigenvalues --    3.49134   3.51445   3.52725   3.53883   3.55495
  Beta virt. eigenvalues --    3.59112   3.60296   3.63197   3.64970   3.66552
  Beta virt. eigenvalues --    3.67654   3.68079   3.70526   3.71794   3.72626
  Beta virt. eigenvalues --    3.73994   3.76310   3.80270   3.91406   4.06519
  Beta virt. eigenvalues --    4.13345   4.25786   4.50907   4.52680   4.57655
  Beta virt. eigenvalues --    4.60201   4.61025   4.63431   4.63956   4.65565
  Beta virt. eigenvalues --    4.69388   4.70753   4.73204   4.81552   4.88582
  Beta virt. eigenvalues --    4.94078   4.96095   4.96824   5.00105   5.04581
  Beta virt. eigenvalues --    5.12823  41.53136
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.319985  -2.930689   0.066789   0.181774  -0.123789   0.173532
     2  C   -2.930689  10.496232  -0.650360  -0.310886  -0.176307  -0.429208
     3  C    0.066789  -0.650360   5.777062   0.267662   0.016760   0.051170
     4  C    0.181774  -0.310886   0.267662   5.346396   0.298915  -0.129702
     5  C   -0.123789  -0.176307   0.016760   0.298915   5.409861   0.125491
     6  N    0.173532  -0.429208   0.051170  -0.129702   0.125491   7.360829
     7  O    0.230523   0.103119  -0.031478  -0.001901  -0.000337   0.011079
     8  O    0.380024  -0.351022   0.031838   0.004947   0.006319   0.000065
     9  H    0.020328  -0.033284   0.003940   0.381076  -0.016613   0.012493
    10  H    0.013693  -0.002539  -0.079068   0.425203  -0.076509   0.028939
    11  H    0.019976  -0.026012   0.366370  -0.009262  -0.019186   0.011038
    12  H   -0.081900  -0.073971   0.460648  -0.038030   0.013620   0.018285
    13  H   -0.020679   0.075094   0.013371  -0.028349   0.384392  -0.051777
    14  H   -0.001677  -0.000496  -0.012302  -0.020078   0.347745  -0.006033
    15  H   -0.272396   0.641454  -0.055809  -0.015876   0.010326  -0.057300
    16  H    0.093816  -0.103784   0.000921  -0.001300  -0.002592   0.001335
    17  C    0.032440  -0.027564   0.000885  -0.010368   0.005474   0.003808
    18  C   -0.013869   0.022101  -0.002995   0.010449  -0.004668  -0.004017
    19  O   -0.005628   0.025232  -0.000776  -0.003134   0.002501  -0.000035
    20  O   -0.000113  -0.001021   0.000298  -0.000092   0.000099   0.000007
    21  H    0.000661   0.000054  -0.000159  -0.000119   0.000024   0.000109
    22  N   -0.010639  -0.054790   0.005671  -0.000948  -0.000031   0.000911
    23  C   -0.009994  -0.006115   0.000670  -0.000172   0.000104  -0.000089
    24  H   -0.003053  -0.005218   0.000053   0.000023  -0.000714  -0.000481
    25  C    0.000093   0.001094  -0.000033   0.000111  -0.000081  -0.000027
    26  H    0.000288   0.001132  -0.000106  -0.000042   0.000031   0.000043
    27  H    0.001662   0.000318   0.000207   0.000020   0.000019  -0.000039
    28  C    0.001770  -0.006381   0.000801  -0.000392   0.000049   0.000013
    29  H    0.000162  -0.000010   0.000004   0.000004  -0.000002  -0.000004
    30  H   -0.000368  -0.000027  -0.000011  -0.000004  -0.000002   0.000005
    31  H    0.000216   0.000607  -0.000040  -0.000007   0.000013  -0.000005
    32  H   -0.000041  -0.000319   0.000037   0.000006   0.000003   0.000007
    33  H   -0.000472   0.003143  -0.000352   0.000399  -0.000181  -0.000236
    34  Cu   0.040629  -0.654009   0.061642   0.041937  -0.027966  -0.013391
    35  Cl  -0.086916   0.010996  -0.002093  -0.001561   0.002381   0.006900
    36  O    0.015263   0.040764  -0.006186  -0.000054  -0.001125  -0.001075
    37  O   -0.006120   0.069483  -0.022926   0.003076  -0.025664  -0.136790
    38  H   -0.001503   0.000032   0.000320  -0.000002   0.000162  -0.000020
    39  H    0.003897  -0.002111   0.000550  -0.000587   0.000422   0.000011
    40  H    0.005777  -0.005273  -0.001703   0.004826   0.005491   0.012406
    41  H   -0.000254  -0.058809   0.024578  -0.023922   0.012844   0.018652
    42  H   -0.092076   0.090550  -0.028354  -0.001101  -0.087206   0.199167
    43  H    0.014211  -0.023629   0.000683   0.007873  -0.010393   0.293559
               7          8          9         10         11         12
     1  C    0.230523   0.380024   0.020328   0.013693   0.019976  -0.081900
     2  C    0.103119  -0.351022  -0.033284  -0.002539  -0.026012  -0.073971
     3  C   -0.031478   0.031838   0.003940  -0.079068   0.366370   0.460648
     4  C   -0.001901   0.004947   0.381076   0.425203  -0.009262  -0.038030
     5  C   -0.000337   0.006319  -0.016613  -0.076509  -0.019186   0.013620
     6  N    0.011079   0.000065   0.012493   0.028939   0.011038   0.018285
     7  O    8.053933  -0.151445  -0.000712   0.000940  -0.000900   0.007369
     8  O   -0.151445   8.348493   0.002315  -0.010516  -0.002619   0.005356
     9  H   -0.000712   0.002315   0.481411  -0.029995  -0.007356  -0.000447
    10  H    0.000940  -0.010516  -0.029995   0.536835   0.011305  -0.006798
    11  H   -0.000900  -0.002619  -0.007356   0.011305   0.501234  -0.033193
    12  H    0.007369   0.005356  -0.000447  -0.006798  -0.033193   0.515236
    13  H    0.000394   0.001911  -0.000213  -0.017028   0.000600  -0.001021
    14  H    0.000378  -0.002168  -0.008935   0.016637   0.003693   0.003146
    15  H    0.006490   0.010706  -0.001042  -0.003154  -0.020989   0.007845
    16  H    0.204299   0.020194  -0.000005   0.000188   0.003315  -0.001408
    17  C   -0.001209   0.053139  -0.000269  -0.001669   0.000188  -0.001730
    18  C    0.002839  -0.056512   0.000368   0.002160  -0.000243   0.001196
    19  O   -0.000629  -0.000508  -0.000059  -0.002145  -0.000025   0.000921
    20  O    0.000008  -0.001272   0.000012   0.000252  -0.000003   0.000020
    21  H   -0.000009   0.000626   0.000007  -0.000018   0.000003   0.000010
    22  N   -0.002749  -0.018706  -0.000044   0.000772  -0.000094  -0.000055
    23  C   -0.001283  -0.009680  -0.000010   0.000224  -0.000012  -0.000102
    24  H    0.000678  -0.002448  -0.000009  -0.000145  -0.000012   0.000154
    25  C    0.000094  -0.002138   0.000003  -0.000026  -0.000001   0.000060
    26  H    0.000047   0.002911  -0.000001  -0.000018   0.000005  -0.000004
    27  H   -0.000133  -0.002220   0.000000   0.000062  -0.000001  -0.000023
    28  C   -0.000250  -0.014231  -0.000029   0.000599  -0.000015  -0.000030
    29  H   -0.000007  -0.000289   0.000000   0.000007   0.000000   0.000000
    30  H    0.000020   0.000354   0.000000  -0.000013   0.000000   0.000004
    31  H   -0.000007   0.000498   0.000001  -0.000001   0.000001  -0.000001
    32  H   -0.000001  -0.000328   0.000001   0.000010  -0.000001  -0.000004
    33  H    0.000121   0.000685   0.000017   0.000035  -0.000017   0.000286
    34  Cu  -0.030411   0.107238   0.001636   0.004027  -0.002970   0.005546
    35  Cl  -0.015423   0.004423   0.000037  -0.000956   0.000354   0.000289
    36  O    0.006962   0.007008  -0.000063  -0.000505  -0.000176   0.000285
    37  O   -0.001465  -0.003595  -0.002325   0.000187  -0.000630   0.001910
    38  H   -0.000259  -0.001275  -0.000012   0.000270  -0.000042  -0.000013
    39  H   -0.002512  -0.001648   0.000013   0.000322   0.000367  -0.002347
    40  H   -0.000068  -0.002392   0.000598   0.000264  -0.000125  -0.000313
    41  H   -0.001966   0.016786   0.000059  -0.013705   0.000121   0.000843
    42  H    0.006383  -0.006632  -0.004451   0.014460   0.000144   0.008757
    43  H   -0.000792   0.002268   0.000342   0.001752   0.001839  -0.000918
              13         14         15         16         17         18
     1  C   -0.020679  -0.001677  -0.272396   0.093816   0.032440  -0.013869
     2  C    0.075094  -0.000496   0.641454  -0.103784  -0.027564   0.022101
     3  C    0.013371  -0.012302  -0.055809   0.000921   0.000885  -0.002995
     4  C   -0.028349  -0.020078  -0.015876  -0.001300  -0.010368   0.010449
     5  C    0.384392   0.347745   0.010326  -0.002592   0.005474  -0.004668
     6  N   -0.051777  -0.006033  -0.057300   0.001335   0.003808  -0.004017
     7  O    0.000394   0.000378   0.006490   0.204299  -0.001209   0.002839
     8  O    0.001911  -0.002168   0.010706   0.020194   0.053139  -0.056512
     9  H   -0.000213  -0.008935  -0.001042  -0.000005  -0.000269   0.000368
    10  H   -0.017028   0.016637  -0.003154   0.000188  -0.001669   0.002160
    11  H    0.000600   0.003693  -0.020989   0.003315   0.000188  -0.000243
    12  H   -0.001021   0.003146   0.007845  -0.001408  -0.001730   0.001196
    13  H    0.499883  -0.040514   0.002841   0.000053   0.000873  -0.000946
    14  H   -0.040514   0.510304  -0.002168   0.000502  -0.000086   0.000038
    15  H    0.002841  -0.002168   0.508203  -0.009464   0.000301   0.000348
    16  H    0.000053   0.000502  -0.009464   0.310897   0.000490  -0.000799
    17  C    0.000873  -0.000086   0.000301   0.000490   8.169324  -4.178515
    18  C   -0.000946   0.000038   0.000348  -0.000799  -4.178515  13.179195
    19  O    0.000399   0.000016   0.000654  -0.000303   0.461581  -0.183956
    20  O   -0.000075   0.000004  -0.000022   0.000009   0.280561   0.001067
    21  H    0.000007   0.000005   0.000027   0.000003  -0.017283   0.021636
    22  N   -0.000102   0.000072  -0.001830   0.000914   0.907692  -1.739969
    23  C    0.000007   0.000008  -0.000182   0.000098   0.303461  -0.782727
    24  H   -0.000053   0.000006  -0.000067   0.000070   0.059274  -0.233850
    25  C   -0.000015  -0.000002   0.000031  -0.000067  -0.363034   0.703486
    26  H    0.000005  -0.000002   0.000093  -0.000018   0.016651   0.051825
    27  H   -0.000005   0.000004  -0.000095   0.000046  -0.004892  -0.074354
    28  C   -0.000037   0.000018  -0.000151   0.000058   0.559809  -1.763843
    29  H   -0.000001   0.000000  -0.000003   0.000000  -0.022972   0.009765
    30  H    0.000001   0.000000   0.000005  -0.000001   0.027240   0.016160
    31  H    0.000005   0.000000   0.000022  -0.000003   0.011894  -0.038010
    32  H   -0.000002   0.000000  -0.000011   0.000004   0.013511  -0.111696
    33  H   -0.000038   0.000007   0.000080  -0.000062  -0.108023   0.428074
    34  Cu  -0.003454   0.000372  -0.025261   0.015040  -0.858640   0.992092
    35  Cl   0.000830  -0.000305   0.003090   0.001124  -0.043416   0.048161
    36  O    0.000031  -0.000027   0.001137  -0.001545   0.078844  -0.077096
    37  O   -0.000023   0.000726   0.003374  -0.000491   0.004733  -0.004668
    38  H   -0.000002   0.000021   0.000141  -0.000333  -0.002924  -0.000218
    39  H    0.000093  -0.000060  -0.000130   0.000830   0.018168  -0.007110
    40  H   -0.000997   0.000181  -0.000438  -0.000021  -0.010047   0.014725
    41  H    0.006337  -0.002755  -0.002192   0.001080   0.029424  -0.059267
    42  H   -0.018675   0.021894   0.024640  -0.001549   0.001571   0.000424
    43  H   -0.004660  -0.005878  -0.006265   0.000948   0.000440  -0.000368
              19         20         21         22         23         24
     1  C   -0.005628  -0.000113   0.000661  -0.010639  -0.009994  -0.003053
     2  C    0.025232  -0.001021   0.000054  -0.054790  -0.006115  -0.005218
     3  C   -0.000776   0.000298  -0.000159   0.005671   0.000670   0.000053
     4  C   -0.003134  -0.000092  -0.000119  -0.000948  -0.000172   0.000023
     5  C    0.002501   0.000099   0.000024  -0.000031   0.000104  -0.000714
     6  N   -0.000035   0.000007   0.000109   0.000911  -0.000089  -0.000481
     7  O   -0.000629   0.000008  -0.000009  -0.002749  -0.001283   0.000678
     8  O   -0.000508  -0.001272   0.000626  -0.018706  -0.009680  -0.002448
     9  H   -0.000059   0.000012   0.000007  -0.000044  -0.000010  -0.000009
    10  H   -0.002145   0.000252  -0.000018   0.000772   0.000224  -0.000145
    11  H   -0.000025  -0.000003   0.000003  -0.000094  -0.000012  -0.000012
    12  H    0.000921   0.000020   0.000010  -0.000055  -0.000102   0.000154
    13  H    0.000399  -0.000075   0.000007  -0.000102   0.000007  -0.000053
    14  H    0.000016   0.000004   0.000005   0.000072   0.000008   0.000006
    15  H    0.000654  -0.000022   0.000027  -0.001830  -0.000182  -0.000067
    16  H   -0.000303   0.000009   0.000003   0.000914   0.000098   0.000070
    17  C    0.461581   0.280561  -0.017283   0.907692   0.303461   0.059274
    18  C   -0.183956   0.001067   0.021636  -1.739969  -0.782727  -0.233850
    19  O    8.352729  -0.117640  -0.007342  -0.047843  -0.009222  -0.003757
    20  O   -0.117640   8.067291   0.225985   0.018681  -0.002656   0.003106
    21  H   -0.007342   0.225985   0.312488   0.007385   0.003454  -0.000986
    22  N   -0.047843   0.018681   0.007385   7.963974   0.245488   0.440124
    23  C   -0.009222  -0.002656   0.003454   0.245488   5.713916  -0.057377
    24  H   -0.003757   0.003106  -0.000986   0.440124  -0.057377   0.351880
    25  C    0.007993   0.018767  -0.004949  -0.355804   0.063613   0.015407
    26  H    0.001541  -0.000365   0.000059  -0.027280   0.338972  -0.013441
    27  H    0.000065   0.000847  -0.000047  -0.010816   0.433154   0.009310
    28  C   -0.097865  -0.065971   0.018400   0.291786   0.205008  -0.002231
    29  H   -0.000564   0.000368  -0.000054   0.008869  -0.024935   0.004979
    30  H    0.001244   0.000269  -0.000095   0.026574  -0.081310   0.001966
    31  H    0.000232  -0.007721   0.001600   0.032731  -0.021976  -0.001589
    32  H   -0.004566   0.000622   0.000882   0.008098   0.044941  -0.001431
    33  H   -0.000341  -0.000417   0.000514   0.011305  -0.046022   0.010009
    34  Cu   0.104579  -0.010641  -0.006156  -0.310331  -0.169261  -0.045729
    35  Cl  -0.017746  -0.000215  -0.000812  -0.003171  -0.035185   0.014387
    36  O   -0.018850  -0.001385   0.000943  -0.011562  -0.029550   0.012722
    37  O    0.014468   0.000502   0.001154  -0.003580  -0.000444   0.000498
    38  H    0.002586   0.000107   0.000085   0.003451   0.005428  -0.001084
    39  H   -0.005412   0.000318   0.000208   0.002318   0.004062  -0.002467
    40  H   -0.006289   0.000354   0.000666  -0.002608  -0.000072  -0.000614
    41  H    0.041940  -0.001731  -0.009151   0.001077  -0.004335   0.001481
    42  H    0.003477  -0.000380   0.000748  -0.001532  -0.001129   0.003077
    43  H   -0.000304   0.000020  -0.000004   0.000687   0.000050  -0.000049
              25         26         27         28         29         30
     1  C    0.000093   0.000288   0.001662   0.001770   0.000162  -0.000368
     2  C    0.001094   0.001132   0.000318  -0.006381  -0.000010  -0.000027
     3  C   -0.000033  -0.000106   0.000207   0.000801   0.000004  -0.000011
     4  C    0.000111  -0.000042   0.000020  -0.000392   0.000004  -0.000004
     5  C   -0.000081   0.000031   0.000019   0.000049  -0.000002  -0.000002
     6  N   -0.000027   0.000043  -0.000039   0.000013  -0.000004   0.000005
     7  O    0.000094   0.000047  -0.000133  -0.000250  -0.000007   0.000020
     8  O   -0.002138   0.002911  -0.002220  -0.014231  -0.000289   0.000354
     9  H    0.000003  -0.000001   0.000000  -0.000029   0.000000   0.000000
    10  H   -0.000026  -0.000018   0.000062   0.000599   0.000007  -0.000013
    11  H   -0.000001   0.000005  -0.000001  -0.000015   0.000000   0.000000
    12  H    0.000060  -0.000004  -0.000023  -0.000030   0.000000   0.000004
    13  H   -0.000015   0.000005  -0.000005  -0.000037  -0.000001   0.000001
    14  H   -0.000002  -0.000002   0.000004   0.000018   0.000000   0.000000
    15  H    0.000031   0.000093  -0.000095  -0.000151  -0.000003   0.000005
    16  H   -0.000067  -0.000018   0.000046   0.000058   0.000000  -0.000001
    17  C   -0.363034   0.016651  -0.004892   0.559809  -0.022972   0.027240
    18  C    0.703486   0.051825  -0.074354  -1.763843   0.009765   0.016160
    19  O    0.007993   0.001541   0.000065  -0.097865  -0.000564   0.001244
    20  O    0.018767  -0.000365   0.000847  -0.065971   0.000368   0.000269
    21  H   -0.004949   0.000059  -0.000047   0.018400  -0.000054  -0.000095
    22  N   -0.355804  -0.027280  -0.010816   0.291786   0.008869   0.026574
    23  C    0.063613   0.338972   0.433154   0.205008  -0.024935  -0.081310
    24  H    0.015407  -0.013441   0.009310  -0.002231   0.004979   0.001966
    25  C    5.454710  -0.017258  -0.041194  -0.006842   0.388247   0.425847
    26  H   -0.017258   0.534401  -0.048600  -0.027400  -0.019656   0.016646
    27  H   -0.041194  -0.048600   0.534970   0.050998   0.016180  -0.021156
    28  C   -0.006842  -0.027400   0.050998   6.843508  -0.012578  -0.092034
    29  H    0.388247  -0.019656   0.016180  -0.012578   0.523687  -0.039176
    30  H    0.425847   0.016646  -0.021156  -0.092034  -0.039176   0.547388
    31  H   -0.034288   0.009618  -0.003317   0.346161  -0.010434   0.013239
    32  H   -0.025369  -0.002924   0.001657   0.455197   0.003272  -0.018518
    33  H    0.017872  -0.000570   0.002746  -0.086662   0.003976   0.004086
    34  Cu   0.060038   0.017333  -0.016940  -0.359501  -0.000990  -0.000925
    35  Cl   0.018006  -0.005319   0.003527  -0.012231   0.000905  -0.000156
    36  O    0.005193   0.002689  -0.008065  -0.021448  -0.000919   0.002516
    37  O   -0.000073   0.000045   0.000062  -0.000789  -0.000009   0.000000
    38  H   -0.003495   0.000075   0.000956   0.006886   0.000072  -0.000463
    39  H   -0.001221   0.000397   0.000381   0.000411  -0.000018  -0.000077
    40  H    0.000012  -0.000001   0.000055  -0.000758   0.000016  -0.000029
    41  H    0.001805   0.000598  -0.000928  -0.009635  -0.000261   0.000480
    42  H    0.000373  -0.000074  -0.000142   0.000474   0.000009   0.000013
    43  H   -0.000020  -0.000008   0.000023   0.000079   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000216  -0.000041  -0.000472   0.040629  -0.086916   0.015263
     2  C    0.000607  -0.000319   0.003143  -0.654009   0.010996   0.040764
     3  C   -0.000040   0.000037  -0.000352   0.061642  -0.002093  -0.006186
     4  C   -0.000007   0.000006   0.000399   0.041937  -0.001561  -0.000054
     5  C    0.000013   0.000003  -0.000181  -0.027966   0.002381  -0.001125
     6  N   -0.000005   0.000007  -0.000236  -0.013391   0.006900  -0.001075
     7  O   -0.000007  -0.000001   0.000121  -0.030411  -0.015423   0.006962
     8  O    0.000498  -0.000328   0.000685   0.107238   0.004423   0.007008
     9  H    0.000001   0.000001   0.000017   0.001636   0.000037  -0.000063
    10  H   -0.000001   0.000010   0.000035   0.004027  -0.000956  -0.000505
    11  H    0.000001  -0.000001  -0.000017  -0.002970   0.000354  -0.000176
    12  H   -0.000001  -0.000004   0.000286   0.005546   0.000289   0.000285
    13  H    0.000005  -0.000002  -0.000038  -0.003454   0.000830   0.000031
    14  H    0.000000   0.000000   0.000007   0.000372  -0.000305  -0.000027
    15  H    0.000022  -0.000011   0.000080  -0.025261   0.003090   0.001137
    16  H   -0.000003   0.000004  -0.000062   0.015040   0.001124  -0.001545
    17  C    0.011894   0.013511  -0.108023  -0.858640  -0.043416   0.078844
    18  C   -0.038010  -0.111696   0.428074   0.992092   0.048161  -0.077096
    19  O    0.000232  -0.004566  -0.000341   0.104579  -0.017746  -0.018850
    20  O   -0.007721   0.000622  -0.000417  -0.010641  -0.000215  -0.001385
    21  H    0.001600   0.000882   0.000514  -0.006156  -0.000812   0.000943
    22  N    0.032731   0.008098   0.011305  -0.310331  -0.003171  -0.011562
    23  C   -0.021976   0.044941  -0.046022  -0.169261  -0.035185  -0.029550
    24  H   -0.001589  -0.001431   0.010009  -0.045729   0.014387   0.012722
    25  C   -0.034288  -0.025369   0.017872   0.060038   0.018006   0.005193
    26  H    0.009618  -0.002924  -0.000570   0.017333  -0.005319   0.002689
    27  H   -0.003317   0.001657   0.002746  -0.016940   0.003527  -0.008065
    28  C    0.346161   0.455197  -0.086662  -0.359501  -0.012231  -0.021448
    29  H   -0.010434   0.003272   0.003976  -0.000990   0.000905  -0.000919
    30  H    0.013239  -0.018518   0.004086  -0.000925  -0.000156   0.002516
    31  H    0.535651  -0.043888   0.009899   0.013006  -0.001670   0.000211
    32  H   -0.043888   0.527547  -0.014608  -0.013973   0.000310  -0.001259
    33  H    0.009899  -0.014608   0.481690   0.062991   0.000418   0.009694
    34  Cu   0.013006  -0.013973   0.062991  30.021565   0.047220   0.014160
    35  Cl  -0.001670   0.000310   0.000418   0.047220  17.521870  -0.011114
    36  O    0.000211  -0.001259   0.009694   0.014160  -0.011114   8.057470
    37  O    0.000057  -0.000012   0.000054  -0.011920  -0.000088  -0.000472
    38  H    0.000182   0.000145   0.000080   0.004715  -0.001215   0.268398
    39  H    0.000165   0.000087  -0.005913  -0.017064  -0.000394   0.281449
    40  H    0.000087   0.000025   0.000463   0.007721  -0.002597  -0.000303
    41  H   -0.000497  -0.000315  -0.002299  -0.017261   0.017823   0.000753
    42  H   -0.000005  -0.000054   0.000426  -0.039460  -0.009295   0.007770
    43  H   -0.000007   0.000004  -0.000028   0.005217  -0.001662  -0.000324
              37         38         39         40         41         42
     1  C   -0.006120  -0.001503   0.003897   0.005777  -0.000254  -0.092076
     2  C    0.069483   0.000032  -0.002111  -0.005273  -0.058809   0.090550
     3  C   -0.022926   0.000320   0.000550  -0.001703   0.024578  -0.028354
     4  C    0.003076  -0.000002  -0.000587   0.004826  -0.023922  -0.001101
     5  C   -0.025664   0.000162   0.000422   0.005491   0.012844  -0.087206
     6  N   -0.136790  -0.000020   0.000011   0.012406   0.018652   0.199167
     7  O   -0.001465  -0.000259  -0.002512  -0.000068  -0.001966   0.006383
     8  O   -0.003595  -0.001275  -0.001648  -0.002392   0.016786  -0.006632
     9  H   -0.002325  -0.000012   0.000013   0.000598   0.000059  -0.004451
    10  H    0.000187   0.000270   0.000322   0.000264  -0.013705   0.014460
    11  H   -0.000630  -0.000042   0.000367  -0.000125   0.000121   0.000144
    12  H    0.001910  -0.000013  -0.002347  -0.000313   0.000843   0.008757
    13  H   -0.000023  -0.000002   0.000093  -0.000997   0.006337  -0.018675
    14  H    0.000726   0.000021  -0.000060   0.000181  -0.002755   0.021894
    15  H    0.003374   0.000141  -0.000130  -0.000438  -0.002192   0.024640
    16  H   -0.000491  -0.000333   0.000830  -0.000021   0.001080  -0.001549
    17  C    0.004733  -0.002924   0.018168  -0.010047   0.029424   0.001571
    18  C   -0.004668  -0.000218  -0.007110   0.014725  -0.059267   0.000424
    19  O    0.014468   0.002586  -0.005412  -0.006289   0.041940   0.003477
    20  O    0.000502   0.000107   0.000318   0.000354  -0.001731  -0.000380
    21  H    0.001154   0.000085   0.000208   0.000666  -0.009151   0.000748
    22  N   -0.003580   0.003451   0.002318  -0.002608   0.001077  -0.001532
    23  C   -0.000444   0.005428   0.004062  -0.000072  -0.004335  -0.001129
    24  H    0.000498  -0.001084  -0.002467  -0.000614   0.001481   0.003077
    25  C   -0.000073  -0.003495  -0.001221   0.000012   0.001805   0.000373
    26  H    0.000045   0.000075   0.000397  -0.000001   0.000598  -0.000074
    27  H    0.000062   0.000956   0.000381   0.000055  -0.000928  -0.000142
    28  C   -0.000789   0.006886   0.000411  -0.000758  -0.009635   0.000474
    29  H   -0.000009   0.000072  -0.000018   0.000016  -0.000261   0.000009
    30  H    0.000000  -0.000463  -0.000077  -0.000029   0.000480   0.000013
    31  H    0.000057   0.000182   0.000165   0.000087  -0.000497  -0.000005
    32  H   -0.000012   0.000145   0.000087   0.000025  -0.000315  -0.000054
    33  H    0.000054   0.000080  -0.005913   0.000463  -0.002299   0.000426
    34  Cu  -0.011920   0.004715  -0.017064   0.007721  -0.017261  -0.039460
    35  Cl  -0.000088  -0.001215  -0.000394  -0.002597   0.017823  -0.009295
    36  O   -0.000472   0.268398   0.281449  -0.000303   0.000753   0.007770
    37  O    8.369727  -0.000007   0.000063   0.263316   0.247075   0.080273
    38  H   -0.000007   0.272660  -0.011197   0.000021  -0.000793  -0.000427
    39  H    0.000063  -0.011197   0.281630   0.000030  -0.000637  -0.001497
    40  H    0.263316   0.000021   0.000030   0.308946  -0.021486  -0.015458
    41  H    0.247075  -0.000793  -0.000637  -0.021486   0.362667  -0.038100
    42  H    0.080273  -0.000427  -0.001497  -0.015458  -0.038100   0.408060
    43  H   -0.008762   0.000019   0.000156   0.001984  -0.000321  -0.023370
              43
     1  C    0.014211
     2  C   -0.023629
     3  C    0.000683
     4  C    0.007873
     5  C   -0.010393
     6  N    0.293559
     7  O   -0.000792
     8  O    0.002268
     9  H    0.000342
    10  H    0.001752
    11  H    0.001839
    12  H   -0.000918
    13  H   -0.004660
    14  H   -0.005878
    15  H   -0.006265
    16  H    0.000948
    17  C    0.000440
    18  C   -0.000368
    19  O   -0.000304
    20  O    0.000020
    21  H   -0.000004
    22  N    0.000687
    23  C    0.000050
    24  H   -0.000049
    25  C   -0.000020
    26  H   -0.000008
    27  H    0.000023
    28  C    0.000079
    29  H    0.000000
    30  H    0.000000
    31  H   -0.000007
    32  H    0.000004
    33  H   -0.000028
    34  Cu   0.005217
    35  Cl  -0.001662
    36  O   -0.000324
    37  O   -0.008762
    38  H    0.000019
    39  H    0.000156
    40  H    0.001984
    41  H   -0.000321
    42  H   -0.023370
    43  H    0.299730
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.057424   0.053934  -0.000394  -0.001050   0.003622  -0.002538
     2  C    0.053934  -0.065154   0.009118  -0.002777  -0.000587   0.005638
     3  C   -0.000394   0.009118  -0.011341   0.006187  -0.003469  -0.001863
     4  C   -0.001050  -0.002777   0.006187  -0.005602   0.003014   0.001164
     5  C    0.003622  -0.000587  -0.003469   0.003014  -0.002415  -0.000976
     6  N   -0.002538   0.005638  -0.001863   0.001164  -0.000976  -0.002089
     7  O    0.001791  -0.007819   0.001844  -0.000363   0.000074   0.000199
     8  O   -0.001912   0.008912  -0.001964  -0.000303   0.000070  -0.000451
     9  H   -0.000194   0.000256  -0.000149   0.000150  -0.000042  -0.000028
    10  H    0.000598  -0.000584   0.000030   0.000024  -0.000161   0.000039
    11  H   -0.000212   0.000560  -0.000323   0.000284  -0.000151  -0.000108
    12  H    0.000358  -0.000393  -0.000135   0.000038  -0.000074  -0.000007
    13  H    0.000309  -0.000265  -0.000186   0.000304  -0.000185  -0.000059
    14  H    0.000315  -0.000106  -0.000035  -0.000133   0.000066  -0.000049
    15  H    0.000391  -0.003427   0.001592  -0.000140   0.000002   0.000317
    16  H   -0.000871   0.001392  -0.000274  -0.000003   0.000021  -0.000016
    17  C    0.003325   0.003659  -0.000508   0.000304  -0.000104  -0.000378
    18  C   -0.004068  -0.002035   0.000197  -0.000120   0.000034   0.000173
    19  O    0.000166  -0.002929   0.000353  -0.000072   0.000000   0.000065
    20  O   -0.000021  -0.000057   0.000006   0.000000  -0.000004  -0.000002
    21  H   -0.000037   0.000089  -0.000016   0.000016  -0.000005  -0.000018
    22  N    0.005354   0.002259  -0.000479   0.000216  -0.000114  -0.000168
    23  C    0.001354   0.000325  -0.000056   0.000023  -0.000006  -0.000002
    24  H    0.000190  -0.000292   0.000103  -0.000038   0.000035   0.000040
    25  C   -0.000428  -0.000111   0.000020  -0.000006   0.000004   0.000007
    26  H   -0.000120   0.000003   0.000004  -0.000002   0.000000  -0.000003
    27  H    0.000114  -0.000009  -0.000021   0.000009  -0.000005  -0.000002
    28  C    0.001276   0.000360  -0.000068   0.000042  -0.000021  -0.000037
    29  H   -0.000014  -0.000005   0.000001   0.000000   0.000000   0.000000
    30  H    0.000011   0.000003   0.000001   0.000000   0.000000   0.000000
    31  H    0.000005   0.000019  -0.000004   0.000001   0.000000   0.000000
    32  H    0.000016   0.000006  -0.000002   0.000001  -0.000001  -0.000001
    33  H   -0.000335  -0.000242   0.000042  -0.000024   0.000005   0.000014
    34  Cu  -0.003596   0.010174  -0.002662   0.000884  -0.000265   0.000103
    35  Cl  -0.000316  -0.002087   0.000551  -0.000144   0.000110   0.000110
    36  O   -0.001493  -0.003822   0.001317  -0.000347   0.000142   0.000173
    37  O   -0.000059   0.000771  -0.000188   0.000031   0.000023   0.000163
    38  H    0.000382  -0.000175  -0.000130   0.000045  -0.000032  -0.000018
    39  H   -0.000185   0.000769  -0.000019   0.000009   0.000027  -0.000021
    40  H   -0.000054  -0.000136   0.000112  -0.000068   0.000078   0.000110
    41  H   -0.000784   0.002631  -0.000474  -0.000021   0.000032  -0.000360
    42  H    0.000153  -0.004912   0.002709  -0.001662   0.001226   0.000922
    43  H   -0.000191   0.000356  -0.000238   0.000181  -0.000108  -0.000179
               7          8          9         10         11         12
     1  C    0.001791  -0.001912  -0.000194   0.000598  -0.000212   0.000358
     2  C   -0.007819   0.008912   0.000256  -0.000584   0.000560  -0.000393
     3  C    0.001844  -0.001964  -0.000149   0.000030  -0.000323  -0.000135
     4  C   -0.000363  -0.000303   0.000150   0.000024   0.000284   0.000038
     5  C    0.000074   0.000070  -0.000042  -0.000161  -0.000151  -0.000074
     6  N    0.000199  -0.000451  -0.000028   0.000039  -0.000108  -0.000007
     7  O    0.001867  -0.001816   0.000006  -0.000033   0.000039   0.000113
     8  O   -0.001816   0.081924  -0.000009  -0.000022   0.000003  -0.000130
     9  H    0.000006  -0.000009  -0.000052   0.000024   0.000003  -0.000006
    10  H   -0.000033  -0.000022   0.000024   0.000010   0.000009  -0.000013
    11  H    0.000039   0.000003   0.000003   0.000009  -0.000059  -0.000016
    12  H    0.000113  -0.000130  -0.000006  -0.000013  -0.000016   0.000090
    13  H    0.000003   0.000002  -0.000009  -0.000001  -0.000013  -0.000004
    14  H   -0.000008  -0.000025   0.000011  -0.000028   0.000006  -0.000008
    15  H    0.000227   0.000482   0.000000   0.000024  -0.000010   0.000061
    16  H    0.000095   0.000055   0.000001  -0.000007  -0.000015   0.000027
    17  C    0.000016  -0.000252  -0.000012   0.000133  -0.000018  -0.000055
    18  C   -0.000080   0.002216   0.000007  -0.000093   0.000006   0.000047
    19  O    0.000103  -0.004450   0.000004  -0.000002   0.000005  -0.000008
    20  O    0.000002  -0.000169   0.000000  -0.000001   0.000000   0.000001
    21  H    0.000002  -0.000045  -0.000001   0.000001  -0.000001   0.000002
    22  N    0.000038   0.002598  -0.000003   0.000074  -0.000011  -0.000046
    23  C   -0.000009  -0.000290   0.000000   0.000010  -0.000001  -0.000008
    24  H    0.000041  -0.000940   0.000001   0.000000   0.000001   0.000004
    25  C   -0.000001   0.000050   0.000000  -0.000004   0.000000   0.000005
    26  H   -0.000003   0.000017   0.000000  -0.000001   0.000000   0.000000
    27  H    0.000018   0.000031   0.000000   0.000001  -0.000001  -0.000002
    28  C    0.000022  -0.001125  -0.000001   0.000016  -0.000002  -0.000004
    29  H    0.000001  -0.000016   0.000000   0.000000   0.000000   0.000000
    30  H   -0.000002   0.000010   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000002   0.000078   0.000000   0.000000   0.000000   0.000000
    32  H    0.000001  -0.000018   0.000000   0.000001   0.000000   0.000000
    33  H    0.000007  -0.000085   0.000000  -0.000010   0.000001   0.000004
    34  Cu   0.002570  -0.024781  -0.000001   0.000047  -0.000070   0.000143
    35  Cl   0.000569  -0.013585  -0.000001   0.000014   0.000016  -0.000023
    36  O   -0.000042  -0.012513   0.000004   0.000009   0.000031   0.000035
    37  O   -0.000015   0.000307  -0.000001   0.000039   0.000003  -0.000016
    38  H    0.000050   0.000226   0.000000   0.000006  -0.000003  -0.000025
    39  H   -0.000018   0.000635  -0.000002   0.000004  -0.000006   0.000031
    40  H   -0.000026   0.000111   0.000001   0.000016   0.000003   0.000001
    41  H    0.000162  -0.000380  -0.000015  -0.000038  -0.000008  -0.000010
    42  H    0.000187   0.000120   0.000046  -0.000109   0.000041   0.000115
    43  H    0.000059  -0.000082  -0.000006  -0.000001  -0.000015   0.000005
              13         14         15         16         17         18
     1  C    0.000309   0.000315   0.000391  -0.000871   0.003325  -0.004068
     2  C   -0.000265  -0.000106  -0.003427   0.001392   0.003659  -0.002035
     3  C   -0.000186  -0.000035   0.001592  -0.000274  -0.000508   0.000197
     4  C    0.000304  -0.000133  -0.000140  -0.000003   0.000304  -0.000120
     5  C   -0.000185   0.000066   0.000002   0.000021  -0.000104   0.000034
     6  N   -0.000059  -0.000049   0.000317  -0.000016  -0.000378   0.000173
     7  O    0.000003  -0.000008   0.000227   0.000095   0.000016  -0.000080
     8  O    0.000002  -0.000025   0.000482   0.000055  -0.000252   0.002216
     9  H   -0.000009   0.000011   0.000000   0.000001  -0.000012   0.000007
    10  H   -0.000001  -0.000028   0.000024  -0.000007   0.000133  -0.000093
    11  H   -0.000013   0.000006  -0.000010  -0.000015  -0.000018   0.000006
    12  H   -0.000004  -0.000008   0.000061   0.000027  -0.000055   0.000047
    13  H   -0.000053   0.000021  -0.000024   0.000002  -0.000022   0.000013
    14  H    0.000021  -0.000054   0.000054  -0.000002   0.000012  -0.000006
    15  H   -0.000024   0.000054   0.000547   0.000093  -0.000021   0.000012
    16  H    0.000002  -0.000002   0.000093  -0.000322   0.000038  -0.000035
    17  C   -0.000022   0.000012  -0.000021   0.000038  -0.064001   0.095718
    18  C    0.000013  -0.000006   0.000012  -0.000035   0.095718  -0.164046
    19  O    0.000009  -0.000002  -0.000026   0.000011   0.012969  -0.017855
    20  O   -0.000001   0.000000   0.000001   0.000000  -0.002766   0.001676
    21  H   -0.000004   0.000001  -0.000001   0.000000  -0.001378   0.002320
    22  N   -0.000016   0.000004   0.000020   0.000034  -0.039233   0.052698
    23  C   -0.000001   0.000000   0.000008   0.000001  -0.012776   0.035711
    24  H    0.000003   0.000000  -0.000013   0.000005  -0.002242  -0.001494
    25  C    0.000000   0.000000  -0.000003  -0.000002   0.009624  -0.022178
    26  H    0.000000   0.000000  -0.000001   0.000001   0.000959  -0.002713
    27  H   -0.000001   0.000000   0.000004  -0.000002  -0.001581   0.004518
    28  C   -0.000005   0.000001   0.000010   0.000000  -0.040612   0.081207
    29  H    0.000000   0.000000   0.000000   0.000000   0.000047  -0.001302
    30  H    0.000000   0.000000   0.000000   0.000000  -0.000169  -0.000859
    31  H    0.000000   0.000000   0.000000   0.000000   0.000485   0.003008
    32  H    0.000000   0.000000   0.000000   0.000000  -0.002136   0.002392
    33  H    0.000001  -0.000001   0.000000  -0.000001   0.003050  -0.007249
    34  Cu  -0.000019   0.000020   0.000616  -0.000518   0.039304  -0.057986
    35  Cl   0.000008  -0.000001  -0.000114   0.000052  -0.006186   0.001868
    36  O    0.000012  -0.000001  -0.000108   0.000033   0.002919  -0.008999
    37  O    0.000020  -0.000003  -0.000001   0.000003  -0.000092   0.000196
    38  H   -0.000002   0.000000   0.000006   0.000013   0.000384  -0.000083
    39  H    0.000001   0.000002  -0.000003  -0.000018  -0.000697   0.000519
    40  H    0.000006   0.000002  -0.000015   0.000000   0.000263  -0.000202
    41  H    0.000031   0.000002   0.000075   0.000001  -0.001619   0.001343
    42  H    0.000117  -0.000032  -0.000023   0.000001   0.000402  -0.000531
    43  H   -0.000014  -0.000007   0.000092  -0.000011  -0.000074   0.000041
              19         20         21         22         23         24
     1  C    0.000166  -0.000021  -0.000037   0.005354   0.001354   0.000190
     2  C   -0.002929  -0.000057   0.000089   0.002259   0.000325  -0.000292
     3  C    0.000353   0.000006  -0.000016  -0.000479  -0.000056   0.000103
     4  C   -0.000072   0.000000   0.000016   0.000216   0.000023  -0.000038
     5  C    0.000000  -0.000004  -0.000005  -0.000114  -0.000006   0.000035
     6  N    0.000065  -0.000002  -0.000018  -0.000168  -0.000002   0.000040
     7  O    0.000103   0.000002   0.000002   0.000038  -0.000009   0.000041
     8  O   -0.004450  -0.000169  -0.000045   0.002598  -0.000290  -0.000940
     9  H    0.000004   0.000000  -0.000001  -0.000003   0.000000   0.000001
    10  H   -0.000002  -0.000001   0.000001   0.000074   0.000010   0.000000
    11  H    0.000005   0.000000  -0.000001  -0.000011  -0.000001   0.000001
    12  H   -0.000008   0.000001   0.000002  -0.000046  -0.000008   0.000004
    13  H    0.000009  -0.000001  -0.000004  -0.000016  -0.000001   0.000003
    14  H   -0.000002   0.000000   0.000001   0.000004   0.000000   0.000000
    15  H   -0.000026   0.000001  -0.000001   0.000020   0.000008  -0.000013
    16  H    0.000011   0.000000   0.000000   0.000034   0.000001   0.000005
    17  C    0.012969  -0.002766  -0.001378  -0.039233  -0.012776  -0.002242
    18  C   -0.017855   0.001676   0.002320   0.052698   0.035711  -0.001494
    19  O    0.005117   0.000463   0.000483   0.003700   0.001475   0.000699
    20  O    0.000463   0.000891  -0.000254   0.000182  -0.000470   0.000440
    21  H    0.000483  -0.000254  -0.000129  -0.000576  -0.000177   0.000009
    22  N    0.003700   0.000182  -0.000576   0.125532  -0.021969  -0.005052
    23  C    0.001475  -0.000470  -0.000177  -0.021969  -0.012992   0.000239
    24  H    0.000699   0.000440   0.000009  -0.005052   0.000239  -0.003460
    25  C   -0.000717   0.000251   0.000103   0.006495   0.008156  -0.000216
    26  H   -0.000121   0.000008   0.000007   0.001417   0.001555  -0.000043
    27  H    0.000213  -0.000040  -0.000017  -0.002938  -0.002501   0.000380
    28  C    0.007142  -0.000686  -0.000987  -0.024958  -0.018751   0.002780
    29  H    0.000049   0.000025  -0.000003   0.001086  -0.001509   0.000330
    30  H   -0.000055   0.000003   0.000003   0.000282   0.000287  -0.000107
    31  H   -0.000130  -0.000225   0.000010  -0.000857   0.000372  -0.000178
    32  H    0.000170   0.000012  -0.000061   0.000449  -0.001710   0.000298
    33  H   -0.000207   0.000327   0.000061   0.001894   0.000822   0.000121
    34  Cu  -0.008487  -0.000318   0.000580   0.008515   0.014047   0.003313
    35  Cl   0.003394   0.000140  -0.000052  -0.015286  -0.000676   0.001361
    36  O    0.001714   0.000514   0.000077  -0.002351   0.003654  -0.000025
    37  O   -0.000171  -0.000009  -0.000010  -0.000036  -0.000006  -0.000054
    38  H   -0.000213  -0.000011   0.000001   0.000350  -0.000112  -0.000022
    39  H    0.000334  -0.000023  -0.000042  -0.000403  -0.000040  -0.000016
    40  H   -0.000148  -0.000011   0.000009   0.000254   0.000043  -0.000054
    41  H    0.000540   0.000025  -0.000015  -0.001525  -0.000244   0.000044
    42  H   -0.000028   0.000059   0.000030   0.000288   0.000045  -0.000007
    43  H    0.000055   0.000000  -0.000004  -0.000059  -0.000002   0.000016
              25         26         27         28         29         30
     1  C   -0.000428  -0.000120   0.000114   0.001276  -0.000014   0.000011
     2  C   -0.000111   0.000003  -0.000009   0.000360  -0.000005   0.000003
     3  C    0.000020   0.000004  -0.000021  -0.000068   0.000001   0.000001
     4  C   -0.000006  -0.000002   0.000009   0.000042   0.000000   0.000000
     5  C    0.000004   0.000000  -0.000005  -0.000021   0.000000   0.000000
     6  N    0.000007  -0.000003  -0.000002  -0.000037   0.000000   0.000000
     7  O   -0.000001  -0.000003   0.000018   0.000022   0.000001  -0.000002
     8  O    0.000050   0.000017   0.000031  -0.001125  -0.000016   0.000010
     9  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    10  H   -0.000004  -0.000001   0.000001   0.000016   0.000000   0.000000
    11  H    0.000000   0.000000  -0.000001  -0.000002   0.000000   0.000000
    12  H    0.000005   0.000000  -0.000002  -0.000004   0.000000   0.000000
    13  H    0.000000   0.000000  -0.000001  -0.000005   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    15  H   -0.000003  -0.000001   0.000004   0.000010   0.000000   0.000000
    16  H   -0.000002   0.000001  -0.000002   0.000000   0.000000   0.000000
    17  C    0.009624   0.000959  -0.001581  -0.040612   0.000047  -0.000169
    18  C   -0.022178  -0.002713   0.004518   0.081207  -0.001302  -0.000859
    19  O   -0.000717  -0.000121   0.000213   0.007142   0.000049  -0.000055
    20  O    0.000251   0.000008  -0.000040  -0.000686   0.000025   0.000003
    21  H    0.000103   0.000007  -0.000017  -0.000987  -0.000003   0.000003
    22  N    0.006495   0.001417  -0.002938  -0.024958   0.001086   0.000282
    23  C    0.008156   0.001555  -0.002501  -0.018751  -0.001509   0.000287
    24  H   -0.000216  -0.000043   0.000380   0.002780   0.000330  -0.000107
    25  C   -0.001312  -0.000960   0.001947   0.012468   0.000094  -0.000092
    26  H   -0.000960  -0.000123   0.000327   0.001572   0.000026  -0.000063
    27  H    0.001947   0.000327   0.001147  -0.002793  -0.000086   0.000179
    28  C    0.012468   0.001572  -0.002793  -0.043738   0.001000   0.000676
    29  H    0.000094   0.000026  -0.000086   0.001000   0.000597   0.000141
    30  H   -0.000092  -0.000063   0.000179   0.000676   0.000141  -0.000112
    31  H   -0.000139   0.000044  -0.000053  -0.002146  -0.000267   0.000029
    32  H    0.001174   0.000031  -0.000122  -0.001680   0.000200   0.000039
    33  H   -0.000573  -0.000071   0.000161   0.003894   0.000053   0.000009
    34  Cu  -0.009156  -0.001362   0.001808   0.021381  -0.000294   0.000042
    35  Cl   0.000967   0.000092  -0.000134   0.000999   0.000118  -0.000052
    36  O   -0.001247  -0.000291   0.001437   0.008544   0.000122  -0.000269
    37  O    0.000002   0.000000   0.000002  -0.000006   0.000000   0.000000
    38  H   -0.000019  -0.000005  -0.000047  -0.000168  -0.000003   0.000029
    39  H   -0.000063   0.000012  -0.000018  -0.000466  -0.000006   0.000005
    40  H   -0.000021  -0.000003   0.000006   0.000071  -0.000001   0.000000
    41  H    0.000128   0.000012  -0.000015  -0.000398   0.000008  -0.000003
    42  H   -0.000021  -0.000004   0.000017   0.000235   0.000002  -0.000003
    43  H    0.000003   0.000001  -0.000003  -0.000013   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000005   0.000016  -0.000335  -0.003596  -0.000316  -0.001493
     2  C    0.000019   0.000006  -0.000242   0.010174  -0.002087  -0.003822
     3  C   -0.000004  -0.000002   0.000042  -0.002662   0.000551   0.001317
     4  C    0.000001   0.000001  -0.000024   0.000884  -0.000144  -0.000347
     5  C    0.000000  -0.000001   0.000005  -0.000265   0.000110   0.000142
     6  N    0.000000  -0.000001   0.000014   0.000103   0.000110   0.000173
     7  O   -0.000002   0.000001   0.000007   0.002570   0.000569  -0.000042
     8  O    0.000078  -0.000018  -0.000085  -0.024781  -0.013585  -0.012513
     9  H    0.000000   0.000000   0.000000  -0.000001  -0.000001   0.000004
    10  H    0.000000   0.000001  -0.000010   0.000047   0.000014   0.000009
    11  H    0.000000   0.000000   0.000001  -0.000070   0.000016   0.000031
    12  H    0.000000   0.000000   0.000004   0.000143  -0.000023   0.000035
    13  H    0.000000   0.000000   0.000001  -0.000019   0.000008   0.000012
    14  H    0.000000   0.000000  -0.000001   0.000020  -0.000001  -0.000001
    15  H    0.000000   0.000000   0.000000   0.000616  -0.000114  -0.000108
    16  H    0.000000   0.000000  -0.000001  -0.000518   0.000052   0.000033
    17  C    0.000485  -0.002136   0.003050   0.039304  -0.006186   0.002919
    18  C    0.003008   0.002392  -0.007249  -0.057986   0.001868  -0.008999
    19  O   -0.000130   0.000170  -0.000207  -0.008487   0.003394   0.001714
    20  O   -0.000225   0.000012   0.000327  -0.000318   0.000140   0.000514
    21  H    0.000010  -0.000061   0.000061   0.000580  -0.000052   0.000077
    22  N   -0.000857   0.000449   0.001894   0.008515  -0.015286  -0.002351
    23  C    0.000372  -0.001710   0.000822   0.014047  -0.000676   0.003654
    24  H   -0.000178   0.000298   0.000121   0.003313   0.001361  -0.000025
    25  C   -0.000139   0.001174  -0.000573  -0.009156   0.000967  -0.001247
    26  H    0.000044   0.000031  -0.000071  -0.001362   0.000092  -0.000291
    27  H   -0.000053  -0.000122   0.000161   0.001808  -0.000134   0.001437
    28  C   -0.002146  -0.001680   0.003894   0.021381   0.000999   0.008544
    29  H   -0.000267   0.000200   0.000053  -0.000294   0.000118   0.000122
    30  H    0.000029   0.000039   0.000009   0.000042  -0.000052  -0.000269
    31  H    0.000059  -0.000391  -0.000028   0.000105  -0.000149  -0.000112
    32  H   -0.000391   0.001298   0.000343   0.000410   0.000021   0.000224
    33  H   -0.000028   0.000343   0.001114  -0.002068   0.000118  -0.000133
    34  Cu   0.000105   0.000410  -0.002068   0.787835   0.002579  -0.007579
    35  Cl  -0.000149   0.000021   0.000118   0.002579   0.103803   0.005015
    36  O   -0.000112   0.000224  -0.000133  -0.007579   0.005015   0.025063
    37  O    0.000004   0.000000  -0.000004  -0.000073  -0.000208  -0.000133
    38  H    0.000007  -0.000012  -0.000050   0.000610  -0.000168  -0.000986
    39  H    0.000003  -0.000012   0.000084  -0.000389   0.000092  -0.000130
    40  H    0.000006   0.000003  -0.000014   0.000146  -0.000139  -0.000100
    41  H   -0.000007  -0.000014   0.000107  -0.000228   0.000130   0.000354
    42  H   -0.000007   0.000005  -0.000014   0.001005   0.000304  -0.000176
    43  H    0.000000   0.000000   0.000002  -0.000149   0.000112   0.000058
              37         38         39         40         41         42
     1  C   -0.000059   0.000382  -0.000185  -0.000054  -0.000784   0.000153
     2  C    0.000771  -0.000175   0.000769  -0.000136   0.002631  -0.004912
     3  C   -0.000188  -0.000130  -0.000019   0.000112  -0.000474   0.002709
     4  C    0.000031   0.000045   0.000009  -0.000068  -0.000021  -0.001662
     5  C    0.000023  -0.000032   0.000027   0.000078   0.000032   0.001226
     6  N    0.000163  -0.000018  -0.000021   0.000110  -0.000360   0.000922
     7  O   -0.000015   0.000050  -0.000018  -0.000026   0.000162   0.000187
     8  O    0.000307   0.000226   0.000635   0.000111  -0.000380   0.000120
     9  H   -0.000001   0.000000  -0.000002   0.000001  -0.000015   0.000046
    10  H    0.000039   0.000006   0.000004   0.000016  -0.000038  -0.000109
    11  H    0.000003  -0.000003  -0.000006   0.000003  -0.000008   0.000041
    12  H   -0.000016  -0.000025   0.000031   0.000001  -0.000010   0.000115
    13  H    0.000020  -0.000002   0.000001   0.000006   0.000031   0.000117
    14  H   -0.000003   0.000000   0.000002   0.000002   0.000002  -0.000032
    15  H   -0.000001   0.000006  -0.000003  -0.000015   0.000075  -0.000023
    16  H    0.000003   0.000013  -0.000018   0.000000   0.000001   0.000001
    17  C   -0.000092   0.000384  -0.000697   0.000263  -0.001619   0.000402
    18  C    0.000196  -0.000083   0.000519  -0.000202   0.001343  -0.000531
    19  O   -0.000171  -0.000213   0.000334  -0.000148   0.000540  -0.000028
    20  O   -0.000009  -0.000011  -0.000023  -0.000011   0.000025   0.000059
    21  H   -0.000010   0.000001  -0.000042   0.000009  -0.000015   0.000030
    22  N   -0.000036   0.000350  -0.000403   0.000254  -0.001525   0.000288
    23  C   -0.000006  -0.000112  -0.000040   0.000043  -0.000244   0.000045
    24  H   -0.000054  -0.000022  -0.000016  -0.000054   0.000044  -0.000007
    25  C    0.000002  -0.000019  -0.000063  -0.000021   0.000128  -0.000021
    26  H    0.000000  -0.000005   0.000012  -0.000003   0.000012  -0.000004
    27  H    0.000002  -0.000047  -0.000018   0.000006  -0.000015   0.000017
    28  C   -0.000006  -0.000168  -0.000466   0.000071  -0.000398   0.000235
    29  H    0.000000  -0.000003  -0.000006  -0.000001   0.000008   0.000002
    30  H    0.000000   0.000029   0.000005   0.000000  -0.000003  -0.000003
    31  H    0.000004   0.000007   0.000003   0.000006  -0.000007  -0.000007
    32  H    0.000000  -0.000012  -0.000012   0.000003  -0.000014   0.000005
    33  H   -0.000004  -0.000050   0.000084  -0.000014   0.000107  -0.000014
    34  Cu  -0.000073   0.000610  -0.000389   0.000146  -0.000228   0.001005
    35  Cl  -0.000208  -0.000168   0.000092  -0.000139   0.000130   0.000304
    36  O   -0.000133  -0.000986  -0.000130  -0.000100   0.000354  -0.000176
    37  O   -0.000104   0.000000   0.000010   0.000061  -0.000138  -0.000373
    38  H    0.000000   0.001140   0.000493   0.000007  -0.000049   0.000007
    39  H    0.000010   0.000493   0.000113  -0.000001  -0.000008   0.000001
    40  H    0.000061   0.000007  -0.000001  -0.000039   0.000014  -0.000229
    41  H   -0.000138  -0.000049  -0.000008   0.000014  -0.000139   0.000528
    42  H   -0.000373   0.000007   0.000001  -0.000229   0.000528  -0.000158
    43  H   -0.000002   0.000000  -0.000006   0.000013  -0.000022   0.000267
              43
     1  C   -0.000191
     2  C    0.000356
     3  C   -0.000238
     4  C    0.000181
     5  C   -0.000108
     6  N   -0.000179
     7  O    0.000059
     8  O   -0.000082
     9  H   -0.000006
    10  H   -0.000001
    11  H   -0.000015
    12  H    0.000005
    13  H   -0.000014
    14  H   -0.000007
    15  H    0.000092
    16  H   -0.000011
    17  C   -0.000074
    18  C    0.000041
    19  O    0.000055
    20  O    0.000000
    21  H   -0.000004
    22  N   -0.000059
    23  C   -0.000002
    24  H    0.000016
    25  C    0.000003
    26  H    0.000001
    27  H   -0.000003
    28  C   -0.000013
    29  H    0.000000
    30  H    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H    0.000002
    34  Cu  -0.000149
    35  Cl   0.000112
    36  O    0.000058
    37  O   -0.000002
    38  H    0.000000
    39  H   -0.000006
    40  H    0.000013
    41  H   -0.000022
    42  H    0.000267
    43  H   -0.000064
 Mulliken charges and spin densities:
               1          2
     1  C    0.044667  -0.002635
     2  C    0.352429   0.003308
     3  C   -0.258178  -0.000816
     4  C   -0.376809   0.000049
     5  C   -0.069681  -0.000143
     6  N   -0.499626  -0.000136
     7  O   -0.389731  -0.000129
     8  O   -0.366459   0.032486
     9  H    0.201217  -0.000018
    10  H    0.185664   0.000021
    11  H    0.203330  -0.000030
    12  H    0.190522   0.000099
    13  H    0.201538  -0.000021
    14  H    0.197709   0.000016
    15  H    0.253037   0.000703
    16  H    0.467512  -0.000217
    17  C    0.610865  -0.003322
    18  C   -0.166412  -0.006011
    19  O   -0.487220   0.003612
    20  O   -0.407853  -0.000042
    21  H    0.449439  -0.000030
    22  N   -0.374095   0.097660
    23  C   -0.068820  -0.006180
    24  H    0.447601  -0.003802
    25  C   -0.326919   0.004228
    26  H    0.167683   0.000197
    27  H    0.175700   0.001927
    28  C   -0.200725   0.005028
    29  H    0.172359   0.000391
    30  H    0.170309  -0.000036
    31  H    0.187370  -0.000463
    32  H    0.182953   0.000932
    33  H    0.217171   0.001127
    34  Cu   0.007550   0.776237
    35  Cl  -0.449511   0.083220
    36  O   -0.621160   0.010596
    37  O   -0.829928  -0.000067
    38  H    0.458472   0.001424
    39  H    0.466051   0.000551
    40  H    0.443628   0.000077
    41  H    0.484199  -0.000347
    42  H    0.498276   0.000544
    43  H    0.455877   0.000011
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.044667  -0.002635
     2  C    0.605466   0.004012
     3  C    0.135673  -0.000747
     4  C    0.010072   0.000052
     5  C    0.329566  -0.000147
     6  N    0.454527   0.000419
     7  O    0.077781  -0.000346
     8  O   -0.366459   0.032486
    17  C    0.610865  -0.003322
    18  C    0.050759  -0.004884
    19  O   -0.487220   0.003612
    20  O    0.041586  -0.000072
    22  N    0.073506   0.093858
    23  C    0.274563  -0.004056
    25  C    0.015749   0.004583
    28  C    0.169598   0.005497
    34  Cu   0.007550   0.776237
    35  Cl  -0.449511   0.083220
    36  O    0.303363   0.012571
    37  O    0.097899  -0.000338
 APT charges:
               1
     1  C    1.657603
     2  C    0.140461
     3  C    0.102994
     4  C    0.052369
     5  C    0.361764
     6  N   -0.579912
     7  O   -0.951426
     8  O   -1.291107
     9  H    0.028164
    10  H    0.002599
    11  H    0.000545
    12  H    0.025747
    13  H    0.039624
    14  H    0.011639
    15  H    0.036399
    16  H    0.483116
    17  C    1.641343
    18  C    0.207332
    19  O   -1.277851
    20  O   -0.974973
    21  H    0.430338
    22  N   -0.715398
    23  C    0.373683
    24  H    0.213415
    25  C    0.073015
    26  H   -0.005108
    27  H   -0.011976
    28  C    0.072306
    29  H   -0.015714
    30  H   -0.026513
    31  H   -0.022057
    32  H    0.005579
    33  H    0.037113
    34  Cu   1.955839
    35  Cl  -0.896225
    36  O   -0.839664
    37  O   -0.889814
    38  H    0.402909
    39  H    0.403326
    40  H    0.374862
    41  H    0.509910
    42  H    0.578954
    43  H    0.274787
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.657603
     2  C    0.176860
     3  C    0.129286
     4  C    0.083133
     5  C    0.413027
     6  N    0.273829
     7  O   -0.468309
     8  O   -1.291107
    17  C    1.641343
    18  C    0.244445
    19  O   -1.277851
    20  O   -0.544635
    22  N   -0.501983
    23  C    0.356599
    25  C    0.030788
    28  C    0.055829
    34  Cu   1.955839
    35  Cl  -0.896225
    36  O   -0.033428
    37  O   -0.005042
 Electronic spatial extent (au):  <R**2>=           7683.9909
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -10.9411    Y=              4.0153    Z=              7.7763  Tot=             14.0107
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -2.2441   YY=           -107.8141   ZZ=           -104.2246
   XY=             11.9706   XZ=              6.9681   YZ=            -20.6542
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             69.1835   YY=            -36.3865   ZZ=            -32.7970
   XY=             11.9706   XZ=              6.9681   YZ=            -20.6542
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -236.3824  YYY=             46.6620  ZZZ=             62.2004  XYY=            -33.0045
  XXY=            -35.6146  XXZ=             -4.1426  XZZ=            -29.0834  YZZ=              8.2781
  YYZ=             36.8259  XYZ=              8.7060
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4686.9545 YYYY=          -1463.8851 ZZZZ=           -767.4527 XXXY=             -3.9736
 XXXZ=             88.2235 YYYX=            120.4393 YYYZ=           -160.7525 ZZZX=             88.9080
 ZZZY=           -143.1449 XXYY=          -1253.2682 XXZZ=          -1103.8331 YYZZ=           -398.7745
 XXYZ=            -58.3188 YYXZ=            -10.0213 ZZXY=             18.7648
 N-N= 2.568525914927D+03 E-N=-1.233586469041D+04  KE= 3.045015746812D+03
  Exact polarizability: 235.253   4.172 219.913  -1.009  -0.294 200.696
 Approx polarizability: 196.637   5.350 193.677  -1.265  -1.789 184.559
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00162      -1.82647      -0.65173      -0.60925
     2  C(13)              0.00186       2.08960       0.74562       0.69702
     3  C(13)             -0.00018      -0.19928      -0.07111      -0.06647
     4  C(13)              0.00001       0.00930       0.00332       0.00310
     5  C(13)              0.00000       0.00002       0.00001       0.00001
     6  N(14)             -0.00003      -0.01106      -0.00395      -0.00369
     7  O(17)             -0.00076       0.45829       0.16353       0.15287
     8  O(17)              0.06057     -36.71528     -13.10092     -12.24690
     9  H(1)              -0.00001      -0.02526      -0.00901      -0.00843
    10  H(1)               0.00000       0.00789       0.00281       0.00263
    11  H(1)              -0.00001      -0.02622      -0.00936      -0.00875
    12  H(1)               0.00002       0.10376       0.03703       0.03461
    13  H(1)               0.00000       0.00662       0.00236       0.00221
    14  H(1)               0.00001       0.02560       0.00913       0.00854
    15  H(1)               0.00025       1.10558       0.39450       0.36878
    16  H(1)              -0.00008      -0.36274      -0.12943      -0.12100
    17  C(13)             -0.00047      -0.52692      -0.18802      -0.17576
    18  C(13)             -0.00211      -2.36671      -0.84450      -0.78945
    19  O(17)              0.00524      -3.17931      -1.13446      -1.06050
    20  O(17)             -0.00001       0.00454       0.00162       0.00151
    21  H(1)              -0.00002      -0.07313      -0.02609      -0.02439
    22  N(14)              0.09255      29.90469      10.67074       9.97513
    23  C(13)             -0.00125      -1.40141      -0.50006      -0.46746
    24  H(1)              -0.00189      -8.46174      -3.01936      -2.82253
    25  C(13)              0.00327       3.68141       1.31362       1.22799
    26  H(1)               0.00009       0.38979       0.13909       0.13002
    27  H(1)               0.00072       3.23893       1.15573       1.08039
    28  C(13)              0.00263       2.95192       1.05332       0.98466
    29  H(1)               0.00003       0.14699       0.05245       0.04903
    30  H(1)               0.00002       0.07765       0.02771       0.02590
    31  H(1)              -0.00005      -0.21875      -0.07805      -0.07297
    32  H(1)               0.00031       1.39768       0.49873       0.46622
    33  H(1)               0.00047       2.10166       0.74992       0.70104
    34  Cu(63)            -0.02472     -29.32181     -10.46275      -9.78070
    35  Cl(35)             0.04639      20.34072       7.25807       6.78493
    36  O(17)              0.05383     -32.63178     -11.64383     -10.88479
    37  O(17)              0.00008      -0.04845      -0.01729      -0.01616
    38  H(1)               0.00070       3.11254       1.11063       1.03823
    39  H(1)               0.00019       0.82708       0.29512       0.27588
    40  H(1)               0.00001       0.03007       0.01073       0.01003
    41  H(1)               0.00001       0.03283       0.01172       0.01095
    42  H(1)               0.00001       0.03949       0.01409       0.01317
    43  H(1)               0.00000       0.00642       0.00229       0.00214
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010528     -0.002163     -0.008365
     2   Atom        0.007293     -0.003854     -0.003440
     3   Atom        0.001731     -0.000938     -0.000792
     4   Atom        0.001162     -0.000375     -0.000786
     5   Atom        0.001205     -0.000487     -0.000718
     6   Atom        0.002803     -0.001499     -0.001303
     7   Atom        0.003778     -0.004363      0.000585
     8   Atom        0.122054     -0.052843     -0.069211
     9   Atom        0.000660     -0.000209     -0.000451
    10   Atom        0.000918      0.000031     -0.000949
    11   Atom        0.001125     -0.000660     -0.000465
    12   Atom        0.001495     -0.001048     -0.000447
    13   Atom        0.000758     -0.000256     -0.000502
    14   Atom        0.000906     -0.000431     -0.000475
    15   Atom        0.002214     -0.000800     -0.001414
    16   Atom        0.001638     -0.000730     -0.000908
    17   Atom       -0.002100      0.008616     -0.006516
    18   Atom        0.002893      0.004249     -0.007142
    19   Atom       -0.022136      0.042892     -0.020756
    20   Atom       -0.000537      0.003769     -0.003231
    21   Atom       -0.001339      0.002902     -0.001563
    22   Atom        0.132487     -0.057589     -0.074898
    23   Atom        0.009988     -0.004326     -0.005661
    24   Atom        0.004458     -0.014579      0.010121
    25   Atom        0.007006     -0.003021     -0.003986
    26   Atom        0.004594     -0.001485     -0.003109
    27   Atom        0.004931     -0.001785     -0.003147
    28   Atom        0.005243     -0.001320     -0.003923
    29   Atom        0.002504     -0.001315     -0.001189
    30   Atom        0.002412     -0.001575     -0.000836
    31   Atom        0.001579     -0.000359     -0.001220
    32   Atom        0.001190      0.000036     -0.001226
    33   Atom        0.002112     -0.001202     -0.000910
    34   Atom        3.135249     -2.935849     -0.199400
    35   Atom       -0.226824      0.059399      0.167426
    36   Atom       -0.043302     -0.044983      0.088284
    37   Atom        0.000406      0.000923     -0.001329
    38   Atom       -0.007596     -0.004199      0.011794
    39   Atom       -0.007030     -0.003423      0.010453
    40   Atom       -0.000550      0.000746     -0.000196
    41   Atom        0.000091      0.003587     -0.003678
    42   Atom        0.003223     -0.001823     -0.001400
    43   Atom        0.001879     -0.001272     -0.000608
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007443     -0.003670     -0.003961
     2   Atom       -0.000484      0.000700     -0.000071
     3   Atom       -0.000397     -0.000685      0.000073
     4   Atom       -0.000907     -0.000201      0.000118
     5   Atom       -0.000711      0.000358     -0.000138
     6   Atom       -0.000819      0.001219     -0.000106
     7   Atom        0.003567     -0.000510     -0.007089
     8   Atom       -0.072530      0.032298     -0.004879
     9   Atom       -0.000549     -0.000175      0.000094
    10   Atom       -0.001358     -0.000260      0.000207
    11   Atom       -0.000208     -0.000550      0.000088
    12   Atom       -0.000764     -0.001474      0.000433
    13   Atom       -0.000751      0.000466     -0.000248
    14   Atom       -0.000345      0.000250     -0.000063
    15   Atom        0.000753     -0.000122     -0.000011
    16   Atom        0.002091     -0.001810     -0.001218
    17   Atom        0.005084      0.000164      0.000119
    18   Atom        0.008406      0.001296      0.002008
    19   Atom        0.000144     -0.000318     -0.003891
    20   Atom        0.002681      0.000565      0.000699
    21   Atom        0.000661     -0.000023     -0.000077
    22   Atom        0.096271     -0.073035     -0.031527
    23   Atom       -0.004476     -0.000315      0.000107
    24   Atom        0.007099     -0.012800     -0.006311
    25   Atom        0.002270      0.001363      0.000410
    26   Atom       -0.003490     -0.002187      0.001325
    27   Atom       -0.004384      0.003417     -0.001899
    28   Atom        0.004599     -0.000781     -0.000286
    29   Atom        0.000100     -0.000501      0.000139
    30   Atom        0.000332      0.001290      0.000013
    31   Atom        0.002373     -0.001315     -0.000953
    32   Atom        0.001766      0.000356      0.000476
    33   Atom        0.005183      0.004526      0.004462
    34   Atom        0.442086     -0.367464      1.849952
    35   Atom        0.072273      0.084289      0.352277
    36   Atom        0.000895      0.001474      0.007562
    37   Atom       -0.002755      0.001850     -0.002024
    38   Atom       -0.001932      0.002879     -0.005296
    39   Atom       -0.002799     -0.002985      0.007364
    40   Atom       -0.001884      0.001510     -0.002132
    41   Atom       -0.006048      0.002446     -0.003437
    42   Atom       -0.002293      0.002483     -0.001024
    43   Atom       -0.000153      0.001284     -0.000036
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0103    -1.381    -0.493    -0.461  0.0028  0.4358  0.9000
     1 C(13)  Bbb    -0.0047    -0.636    -0.227    -0.212 -0.4775  0.7914 -0.3817
              Bcc     0.0150     2.018     0.720     0.673  0.8786  0.4287 -0.2103
 
              Baa    -0.0039    -0.520    -0.186    -0.174  0.0366  0.9940  0.1030
     2 C(13)  Bbb    -0.0035    -0.467    -0.167    -0.156 -0.0690 -0.1003  0.9926
              Bcc     0.0074     0.988     0.352     0.329  0.9969 -0.0434  0.0649
 
              Baa    -0.0010    -0.136    -0.048    -0.045  0.2404  0.8491  0.4704
     3 C(13)  Bbb    -0.0010    -0.128    -0.045    -0.043  0.1411 -0.5100  0.8485
              Bcc     0.0020     0.263     0.094     0.088  0.9603 -0.1376 -0.2425
 
              Baa    -0.0008    -0.111    -0.040    -0.037 -0.1809 -0.5740  0.7987
     4 C(13)  Bbb    -0.0008    -0.104    -0.037    -0.035  0.3904  0.7034  0.5940
              Bcc     0.0016     0.215     0.077     0.072  0.9027 -0.4192 -0.0968
 
              Baa    -0.0008    -0.105    -0.038    -0.035 -0.0955  0.2210  0.9706
     5 C(13)  Bbb    -0.0007    -0.100    -0.036    -0.033  0.3653  0.9148 -0.1723
              Bcc     0.0015     0.205     0.073     0.068  0.9260 -0.3381  0.1681
 
              Baa    -0.0018    -0.068    -0.024    -0.023  0.2996  0.6984 -0.6500
     6 N(14)  Bbb    -0.0015    -0.059    -0.021    -0.020 -0.0699  0.6955  0.7151
              Bcc     0.0033     0.126     0.045     0.042  0.9515 -0.1688  0.2571
 
              Baa    -0.0099     0.717     0.256     0.239 -0.1928  0.8175  0.5428
     7 O(17)  Bbb     0.0024    -0.176    -0.063    -0.059  0.7778 -0.2099  0.5924
              Bcc     0.0075    -0.542    -0.193    -0.181  0.5982  0.5364 -0.5954
 
              Baa    -0.0832     6.023     2.149     2.009  0.3537  0.7554 -0.5516
     8 O(17)  Bbb    -0.0696     5.037     1.797     1.680  0.0753  0.5648  0.8218
              Bcc     0.1528   -11.060    -3.946    -3.689  0.9323 -0.3322  0.1429
 
              Baa    -0.0005    -0.259    -0.093    -0.086 -0.1623 -0.5907  0.7904
     9 H(1)   Bbb    -0.0005    -0.250    -0.089    -0.083  0.4240  0.6815  0.5964
              Bcc     0.0010     0.509     0.182     0.170  0.8910 -0.4320 -0.1399
 
              Baa    -0.0010    -0.530    -0.189    -0.177 -0.1275 -0.3562  0.9257
    10 H(1)   Bbb    -0.0009    -0.506    -0.181    -0.169  0.5810  0.7295  0.3608
              Bcc     0.0019     1.036     0.370     0.346  0.8038 -0.5838 -0.1140
 
              Baa    -0.0007    -0.370    -0.132    -0.123 -0.0079  0.9266 -0.3760
    11 H(1)   Bbb    -0.0006    -0.335    -0.120    -0.112  0.3180  0.3589  0.8776
              Bcc     0.0013     0.705     0.252     0.235  0.9481 -0.1126 -0.2975
 
              Baa    -0.0013    -0.680    -0.243    -0.227 -0.0410  0.8533 -0.5197
    12 H(1)   Bbb    -0.0012    -0.657    -0.234    -0.219  0.5185  0.4628  0.7190
              Bcc     0.0025     1.337     0.477     0.446  0.8541 -0.2400 -0.4614
 
              Baa    -0.0007    -0.350    -0.125    -0.117 -0.0221  0.4964  0.8678
    13 H(1)   Bbb    -0.0007    -0.349    -0.125    -0.117  0.5298  0.7419 -0.4109
              Bcc     0.0013     0.699     0.250     0.233  0.8478 -0.4507  0.2794
 
              Baa    -0.0005    -0.277    -0.099    -0.093 -0.0585  0.4167  0.9072
    14 H(1)   Bbb    -0.0005    -0.274    -0.098    -0.092  0.2815  0.8787 -0.3855
              Bcc     0.0010     0.552     0.197     0.184  0.9578 -0.2328  0.1687
 
              Baa    -0.0014    -0.757    -0.270    -0.252  0.0399 -0.0302  0.9987
    15 H(1)   Bbb    -0.0010    -0.521    -0.186    -0.174 -0.2281  0.9729  0.0386
              Bcc     0.0024     1.278     0.456     0.426  0.9728  0.2294 -0.0320
 
              Baa    -0.0021    -1.097    -0.391    -0.366 -0.1614  0.7934  0.5869
    16 H(1)   Bbb    -0.0018    -0.959    -0.342    -0.320  0.6040 -0.3909  0.6945
              Bcc     0.0039     2.056     0.733     0.686  0.7805  0.4666 -0.4161
 
              Baa    -0.0065    -0.875    -0.312    -0.292 -0.0457  0.0075  0.9989
    17 C(13)  Bbb    -0.0041    -0.553    -0.197    -0.185  0.9277 -0.3707  0.0452
              Bcc     0.0106     1.429     0.510     0.477  0.3706  0.9287  0.0100
 
              Baa    -0.0075    -1.005    -0.359    -0.335  0.0318 -0.1905  0.9812
    18 C(13)  Bbb    -0.0048    -0.644    -0.230    -0.215  0.7407 -0.6546 -0.1511
              Bcc     0.0123     1.649     0.588     0.550  0.6711  0.7316  0.1203
 
              Baa    -0.0222     1.607     0.574     0.536  0.9695  0.0125  0.2448
    19 O(17)  Bbb    -0.0209     1.513     0.540     0.505 -0.2451  0.0596  0.9677
              Bcc     0.0431    -3.121    -1.114    -1.041  0.0025  0.9981 -0.0608
 
              Baa    -0.0034     0.242     0.087     0.081 -0.1648 -0.0347  0.9857
    20 O(17)  Bbb    -0.0018     0.130     0.046     0.043  0.8863 -0.4437  0.1325
              Bcc     0.0051    -0.372    -0.133    -0.124  0.4328  0.8955  0.1039
 
              Baa    -0.0016    -0.835    -0.298    -0.279  0.0859  0.0045  0.9963
    21 H(1)   Bbb    -0.0014    -0.767    -0.274    -0.256  0.9849 -0.1514 -0.0843
              Bcc     0.0030     1.603     0.572     0.535  0.1505  0.9885 -0.0174
 
              Baa    -0.0989    -3.816    -1.362    -1.273 -0.0361  0.6576  0.7525
    22 N(14)  Bbb    -0.0971    -3.746    -1.337    -1.250 -0.4643  0.6558 -0.5953
              Bcc     0.1961     7.562     2.698     2.523  0.8849  0.3709 -0.2817
 
              Baa    -0.0057    -0.761    -0.272    -0.254 -0.0498 -0.2425  0.9689
    23 C(13)  Bbb    -0.0056    -0.752    -0.268    -0.251  0.2720  0.9301  0.2468
              Bcc     0.0113     1.513     0.540     0.505  0.9610 -0.2758 -0.0196
 
              Baa    -0.0171    -9.144    -3.263    -3.050 -0.2551  0.9614  0.1028
    24 H(1)   Bbb    -0.0056    -2.997    -1.069    -1.000  0.7439  0.1272  0.6561
              Bcc     0.0228    12.141     4.332     4.050 -0.6177 -0.2438  0.7477
 
              Baa    -0.0042    -0.561    -0.200    -0.187 -0.0814 -0.1870  0.9790
    25 C(13)  Bbb    -0.0035    -0.469    -0.167    -0.156 -0.2288  0.9595  0.1643
              Bcc     0.0077     1.029     0.367     0.343  0.9701  0.2106  0.1208
 
              Baa    -0.0039    -2.062    -0.736    -0.688  0.0665 -0.4090  0.9101
    26 H(1)   Bbb    -0.0030    -1.583    -0.565    -0.528  0.4728  0.8161  0.3322
              Bcc     0.0068     3.645     1.301     1.216  0.8787 -0.4082 -0.2477
 
              Baa    -0.0045    -2.413    -0.861    -0.805 -0.1394  0.4040  0.9041
    27 H(1)   Bbb    -0.0039    -2.077    -0.741    -0.693  0.5124  0.8107 -0.2832
              Bcc     0.0084     4.489     1.602     1.498  0.8473 -0.4238  0.3200
 
              Baa    -0.0040    -0.539    -0.192    -0.180  0.1985 -0.2380  0.9508
    28 C(13)  Bbb    -0.0037    -0.491    -0.175    -0.164 -0.4167  0.8575  0.3016
              Bcc     0.0077     1.029     0.367     0.343  0.8871  0.4561 -0.0710
 
              Baa    -0.0014    -0.769    -0.274    -0.256 -0.0992  0.7735 -0.6260
    29 H(1)   Bbb    -0.0011    -0.604    -0.215    -0.201  0.0884  0.6334  0.7687
              Bcc     0.0026     1.372     0.490     0.458  0.9911  0.0209 -0.1312
 
              Baa    -0.0016    -0.868    -0.310    -0.289 -0.1548  0.9589  0.2376
    30 H(1)   Bbb    -0.0013    -0.672    -0.240    -0.224 -0.2966 -0.2745  0.9147
              Bcc     0.0029     1.539     0.549     0.513  0.9424  0.0711  0.3270
 
              Baa    -0.0020    -1.050    -0.375    -0.350 -0.4783  0.8458  0.2362
    31 H(1)   Bbb    -0.0017    -0.929    -0.331    -0.310  0.3903 -0.0361  0.9200
              Bcc     0.0037     1.978     0.706     0.660  0.7867  0.5322 -0.3129
 
              Baa    -0.0015    -0.776    -0.277    -0.259  0.2851 -0.5809  0.7624
    32 H(1)   Bbb    -0.0011    -0.588    -0.210    -0.196 -0.5333  0.5648  0.6298
              Bcc     0.0026     1.364     0.487     0.455  0.7964  0.5861  0.1487
 
              Baa    -0.0057    -3.015    -1.076    -1.006 -0.2159  0.8054 -0.5520
    33 H(1)   Bbb    -0.0040    -2.138    -0.763    -0.713  0.7071 -0.2609 -0.6572
              Bcc     0.0097     5.153     1.839     1.719  0.6734  0.5322  0.5131
 
              Baa    -3.9131  -554.026  -197.690  -184.803 -0.0793  0.8891 -0.4508
    34 Cu(63) Bbb     0.7266   102.873    36.708    34.315  0.0520  0.4552  0.8888
              Bcc     3.1865   451.153   160.983   150.488  0.9955  0.0470 -0.0824
 
              Baa    -0.2441   -12.775    -4.559    -4.261  0.9868 -0.0607 -0.1501
    35 Cl(35) Bbb    -0.2430   -12.717    -4.538    -4.242 -0.0511  0.7630 -0.6444
              Bcc     0.4871    25.492     9.096     8.503  0.1537  0.6436  0.7498
 
              Baa    -0.0457     3.306     1.180     1.103 -0.3238  0.9448 -0.0498
    36 O(17)  Bbb    -0.0430     3.114     1.111     1.039  0.9461  0.3227 -0.0292
              Bcc     0.0887    -6.420    -2.291    -2.142  0.0115  0.0565  0.9983
 
              Baa    -0.0026     0.187     0.067     0.062 -0.2864  0.3005  0.9098
    37 O(17)  Bbb    -0.0021     0.152     0.054     0.051  0.7366  0.6763  0.0084
              Bcc     0.0047    -0.339    -0.121    -0.113 -0.6128  0.6725 -0.4151
 
              Baa    -0.0085    -4.527    -1.615    -1.510  0.9258  0.3765 -0.0331
    38 H(1)   Bbb    -0.0054    -2.890    -1.031    -0.964 -0.3457  0.8790  0.3283
              Bcc     0.0139     7.417     2.647     2.474  0.1527 -0.2925  0.9440
 
              Baa    -0.0086    -4.609    -1.645    -1.537  0.8184  0.5675 -0.0909
    39 H(1)   Bbb    -0.0057    -3.036    -1.083    -1.013 -0.5464  0.7192 -0.4291
              Bcc     0.0143     7.645     2.728     2.550 -0.1781  0.4009  0.8987
 
              Baa    -0.0019    -1.018    -0.363    -0.340  0.0874  0.6608  0.7455
    40 H(1)   Bbb    -0.0019    -1.009    -0.360    -0.336  0.8699  0.3140 -0.3804
              Bcc     0.0038     2.027     0.723     0.676 -0.4854  0.6817 -0.5474
 
              Baa    -0.0050    -2.693    -0.961    -0.898 -0.0398  0.3453  0.9376
    41 H(1)   Bbb    -0.0044    -2.368    -0.845    -0.790  0.8204  0.5470 -0.1666
              Bcc     0.0095     5.061     1.806     1.688 -0.5704  0.7626 -0.3051
 
              Baa    -0.0027    -1.453    -0.518    -0.485  0.2716  0.9379  0.2157
    42 H(1)   Bbb    -0.0025    -1.323    -0.472    -0.441 -0.4260 -0.0838  0.9008
              Bcc     0.0052     2.775     0.990     0.926  0.8630 -0.3366  0.3768
 
              Baa    -0.0013    -0.685    -0.244    -0.228  0.1152  0.9791 -0.1674
    43 H(1)   Bbb    -0.0011    -0.612    -0.218    -0.204 -0.3744  0.1989  0.9057
              Bcc     0.0024     1.296     0.463     0.432  0.9201 -0.0417  0.3895
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Thu Jul  7 16:44:41 2022, MaxMem=  1073741824 cpu:        20.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Thu Jul  7 16:45:00 2022, MaxMem=  1073741824 cpu:       292.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  7 16:45:00 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  7 16:53:34 2022, MaxMem=  1073741824 cpu:      8215.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.30454525D+00 1.57973586D+00 3.05944005D+00
 Polarizability= 2.35252775D+02 4.17215791D+00 2.19912975D+02
                -1.00890687D+00-2.94093591D-01 2.00695503D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.002878692   -0.000438260   -0.001384878
      2        6           0.002874618   -0.003573283    0.003926248
      3        6           0.001400177   -0.002453644   -0.001061516
      4        6           0.000042831    0.002672439   -0.000305730
      5        6          -0.002423484   -0.003081398    0.000732691
      6        7           0.018284149   -0.019594909   -0.005424408
      7        8          -0.001629949   -0.003437755   -0.001491158
      8        8          -0.000504435   -0.006464937   -0.006833127
      9        1           0.000390604   -0.000366316   -0.000121132
     10        1          -0.000985016   -0.000579076    0.000240563
     11        1          -0.000106760   -0.000043995   -0.000358269
     12        1           0.000147061    0.000783520    0.000622248
     13        1          -0.000834195    0.000008664   -0.000461317
     14        1           0.000458649    0.000157147   -0.000614482
     15        1           0.000293071    0.000458619   -0.000566633
     16        1           0.000793749    0.003895199    0.001546310
     17        6          -0.000577416    0.000336268   -0.004357742
     18        6           0.000286723   -0.000579585    0.000628065
     19        8          -0.001331959    0.003261171    0.004771554
     20        8          -0.000088658   -0.000557144    0.001144760
     21        1           0.000174868    0.000320230    0.000125320
     22        7          -0.000013598    0.000253319   -0.001035391
     23        6           0.000124163    0.000085144    0.001921994
     24        1          -0.000480653    0.001579409   -0.000502691
     25        6           0.000008021   -0.000129840   -0.000260386
     26        1           0.000199147   -0.000679925   -0.000610679
     27        1           0.000549563    0.000393504   -0.001476498
     28        6           0.000028225    0.000953117   -0.000417706
     29        1           0.000331634    0.000072334    0.000414903
     30        1          -0.000435949   -0.000054272    0.000331246
     31        1          -0.000432833    0.000234618   -0.000038443
     32        1           0.000169061   -0.000067890   -0.000024800
     33        1           0.000004710   -0.000650140    0.000327126
     34       29           0.000034195   -0.003683090    0.001778309
     35       17          -0.000878970   -0.001111990    0.000005756
     36        8          -0.002600175   -0.000844452   -0.002661705
     37        8          -0.018165574    0.016718719    0.006167843
     38        1           0.000120722   -0.000924810    0.000630569
     39        1           0.001558356    0.000653321    0.000684012
     40        1           0.004887534   -0.000819964    0.000286638
     41        1          -0.000918962    0.004196183    0.000657358
     42        1          -0.005671055    0.013178228    0.008135164
     43        1           0.002039118   -0.000074477   -0.005069986
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.019594909 RMS     0.003993540
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  7 16:53:35 2022, MaxMem=  1073741824 cpu:         8.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.033868207 RMS     0.004680115
 Search for a local minimum.
 Step number   1 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .46801D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---   -0.00951  -0.00152  -0.00003   0.00009   0.00075
     Eigenvalues ---    0.00093   0.00184   0.00275   0.00289   0.00448
     Eigenvalues ---    0.00465   0.00590   0.00667   0.00724   0.01102
     Eigenvalues ---    0.01139   0.01383   0.01398   0.01497   0.01885
     Eigenvalues ---    0.02026   0.02076   0.02147   0.02413   0.02548
     Eigenvalues ---    0.02921   0.03302   0.03450   0.03732   0.03822
     Eigenvalues ---    0.04022   0.04201   0.04301   0.04322   0.04337
     Eigenvalues ---    0.04370   0.04502   0.04534   0.04659   0.04813
     Eigenvalues ---    0.04999   0.05058   0.05180   0.05317   0.05396
     Eigenvalues ---    0.05809   0.05910   0.06026   0.06103   0.06449
     Eigenvalues ---    0.06502   0.06632   0.06771   0.06863   0.07054
     Eigenvalues ---    0.07162   0.07280   0.07384   0.07545   0.07998
     Eigenvalues ---    0.08529   0.09027   0.09633   0.09835   0.10359
     Eigenvalues ---    0.10373   0.10592   0.10783   0.11706   0.11919
     Eigenvalues ---    0.12622   0.13055   0.15933   0.16070   0.17114
     Eigenvalues ---    0.19865   0.21306   0.22033   0.23610   0.24210
     Eigenvalues ---    0.24333   0.25187   0.25506   0.26055   0.26582
     Eigenvalues ---    0.27357   0.28405   0.28648   0.30011   0.31039
     Eigenvalues ---    0.32071   0.32426   0.34498   0.35217   0.35749
     Eigenvalues ---    0.35890   0.36140   0.36338   0.36658   0.36679
     Eigenvalues ---    0.36698   0.36817   0.36923   0.36929   0.37069
     Eigenvalues ---    0.37358   0.37752   0.39540   0.45495   0.45702
     Eigenvalues ---    0.46616   0.50297   0.54128   0.54818   0.55294
     Eigenvalues ---    0.55997   0.56669   0.57202   0.57659   0.60884
     Eigenvalues ---    0.87252   0.89679   1.17306
 Eigenvalue     1 is  -9.51D-03 should be greater than     0.000000 Eigenvector:
                          D9        D6        D4        D10       D5
   1                   -0.44350   0.34520   0.33647  -0.32182   0.31836
                          D3        D1        D2       D132      D131
   1                    0.22389   0.21516   0.19705  -0.19596  -0.14141
 Eigenvalue     2 is  -1.52D-03 should be greater than     0.000000 Eigenvector:
                          D56       D21       D27       D24       D58
   1                   -0.21369   0.20893   0.20457   0.19501  -0.19250
                          D19       D18       D17       D20       D22
   1                   -0.18493  -0.18414  -0.18089   0.17996   0.17845
 Eigenvalue     3 is  -3.15D-05 should be greater than     0.000000 Eigenvector:
                         D128      D126      D124      D125      D127
   1                    0.51622   0.46226   0.43111  -0.25185  -0.22070
                         D129      D104       D98      D101      D131
   1                   -0.16674  -0.15077  -0.15030  -0.13990   0.10887
 RFO step:  Lambda=-1.71386282D-02 EMin=-9.51066417D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.803
 Iteration  1 RMS(Cart)=  0.22279050 RMS(Int)=  0.01939768
 Iteration  2 RMS(Cart)=  0.13329374 RMS(Int)=  0.00344354
 Iteration  3 RMS(Cart)=  0.00747959 RMS(Int)=  0.00085076
 Iteration  4 RMS(Cart)=  0.00001729 RMS(Int)=  0.00085073
 Iteration  5 RMS(Cart)=  0.00000006 RMS(Int)=  0.00085073
 ITry= 1 IFail=0 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84849   0.00478   0.00000  -0.00826  -0.00826   2.84023
    R2        2.44793  -0.00021   0.00000   0.00392   0.00392   2.45185
    R3        2.30258  -0.00338   0.00000  -0.00184  -0.00184   2.30074
    R4        2.93471   0.00161   0.00000   0.00810   0.00802   2.94273
    R5        2.82326   0.01024   0.00000  -0.00878  -0.00911   2.81415
    R6        2.04755  -0.00027   0.00000  -0.00045  -0.00045   2.04710
    R7        2.89073   0.00031   0.00000   0.00912   0.00941   2.90014
    R8        2.04651   0.00005   0.00000  -0.00096  -0.00096   2.04555
    R9        2.04896  -0.00047   0.00000   0.00012   0.00012   2.04908
   R10        2.86123  -0.00108   0.00000  -0.00004   0.00021   2.86144
   R11        2.04689   0.00018   0.00000   0.00019   0.00019   2.04709
   R12        2.04962   0.00038   0.00000   0.00158   0.00158   2.05120
   R13        2.83488  -0.00380   0.00000  -0.00249  -0.00262   2.83226
   R14        2.04262  -0.00016   0.00000   0.00005   0.00005   2.04267
   R15        2.04598   0.00025   0.00000  -0.00023  -0.00023   2.04575
   R16        1.92709   0.03387   0.00000   0.04580   0.04580   1.97289
   R17        1.92331  -0.00349   0.00000  -0.00306  -0.00306   1.92024
   R18        1.81993  -0.00200   0.00000  -0.00508  -0.00508   1.81485
   R19        3.78828   0.00340   0.00000  -0.01392  -0.01392   3.77436
   R20        2.83497   0.00117   0.00000   0.00101   0.00101   2.83599
   R21        2.30465  -0.00199   0.00000  -0.00150  -0.00150   2.30315
   R22        2.45910  -0.00022   0.00000   0.00080   0.00080   2.45990
   R23        2.78739   0.00268   0.00000   0.00069   0.00073   2.78812
   R24        2.86754  -0.00008   0.00000   0.00029   0.00027   2.86781
   R25        2.06178  -0.00025   0.00000  -0.00147  -0.00147   2.06031
   R26        1.82123   0.00034   0.00000   0.00039   0.00039   1.82163
   R27        2.81821  -0.00069   0.00000  -0.00213  -0.00211   2.81610
   R28        1.91617  -0.00030   0.00000  -0.00194  -0.00194   1.91423
   R29        3.79350   0.00249   0.00000  -0.00345  -0.00345   3.79006
   R30        2.92522  -0.00007   0.00000   0.00206   0.00204   2.92727
   R31        2.04470  -0.00009   0.00000  -0.00077  -0.00077   2.04393
   R32        2.04320   0.00106   0.00000   0.00364   0.00364   2.04684
   R33        2.90502   0.00025   0.00000   0.00143   0.00141   2.90643
   R34        2.04760  -0.00001   0.00000   0.00003   0.00003   2.04763
   R35        2.05114  -0.00016   0.00000  -0.00060  -0.00060   2.05054
   R36        2.05333   0.00004   0.00000  -0.00039  -0.00039   2.05294
   R37        2.04712  -0.00011   0.00000  -0.00007  -0.00007   2.04705
   R38        4.27313   0.00057   0.00000   0.00842   0.00842   4.28155
   R39        3.88076   0.00125   0.00000   0.00766   0.00766   3.88843
   R40        1.80845   0.00024   0.00000   0.00075   0.00075   1.80921
   R41        1.80746   0.00080   0.00000   0.00168   0.00168   1.80914
   R42        1.81200  -0.00239   0.00000  -0.00405  -0.00405   1.80795
   R43        1.81263  -0.00051   0.00000   0.00318   0.00318   1.81580
   R44        2.94635   0.02538   0.00000   0.08661   0.08661   3.03296
    A1        2.09075  -0.01178   0.00000  -0.02356  -0.02460   2.06615
    A2        2.09986   0.01920   0.00000   0.01777   0.01666   2.11652
    A3        2.09208  -0.00742   0.00000   0.00324   0.00215   2.09422
    A4        1.97318  -0.00569   0.00000  -0.05271  -0.05227   1.92091
    A5        1.90495   0.01646   0.00000   0.03627   0.03629   1.94124
    A6        1.90664  -0.00614   0.00000   0.02491   0.02435   1.93099
    A7        1.83703  -0.00515   0.00000   0.00133   0.00104   1.83807
    A8        1.94457   0.00374   0.00000   0.00190   0.00219   1.94675
    A9        1.89470  -0.00255   0.00000  -0.01060  -0.01088   1.88382
   A10        1.83610   0.00406   0.00000  -0.00581  -0.00639   1.82972
   A11        1.88551   0.00064   0.00000   0.00709   0.00731   1.89283
   A12        1.95389  -0.00285   0.00000  -0.00004  -0.00002   1.95387
   A13        1.93684  -0.00353   0.00000   0.00683   0.00695   1.94379
   A14        1.97094   0.00084   0.00000  -0.01054  -0.01036   1.96059
   A15        1.87952   0.00073   0.00000   0.00323   0.00315   1.88267
   A16        1.82488  -0.00425   0.00000  -0.00205  -0.00222   1.82266
   A17        1.95114  -0.00085   0.00000  -0.00141  -0.00132   1.94983
   A18        1.94147   0.00295   0.00000  -0.00379  -0.00380   1.93768
   A19        1.94508  -0.00019   0.00000  -0.00195  -0.00198   1.94311
   A20        1.92166   0.00273   0.00000  -0.00034  -0.00024   1.92142
   A21        1.88027  -0.00031   0.00000   0.00902   0.00900   1.88927
   A22        1.78826   0.00315   0.00000  -0.00475  -0.00508   1.78317
   A23        2.01193   0.00167   0.00000   0.00065   0.00084   2.01276
   A24        1.96756  -0.00373   0.00000  -0.00752  -0.00754   1.96002
   A25        1.89609  -0.00371   0.00000  -0.00422  -0.00407   1.89201
   A26        1.87475   0.00181   0.00000   0.01329   0.01335   1.88809
   A27        1.91523   0.00091   0.00000   0.00324   0.00317   1.91840
   A28        1.87653  -0.00132   0.00000  -0.01003  -0.01064   1.86589
   A29        1.89358   0.02146   0.00000   0.06421   0.06447   1.95806
   A30        1.97043  -0.00642   0.00000  -0.02735  -0.02725   1.94318
   A31        1.91709  -0.01697   0.00000  -0.03602  -0.03562   1.88148
   A32        1.95856   0.00357   0.00000   0.00686   0.00670   1.96526
   A33        1.84670  -0.00009   0.00000   0.00411   0.00403   1.85073
   A34        2.04109  -0.00643   0.00000  -0.04783  -0.04783   1.99326
   A35        2.29641  -0.00485   0.00000  -0.05969  -0.05969   2.23673
   A36        2.09282   0.00522   0.00000   0.00215   0.00204   2.09486
   A37        2.02105  -0.00234   0.00000   0.00001  -0.00010   2.02094
   A38        2.16533  -0.00262   0.00000   0.00018   0.00007   2.16539
   A39        1.89659   0.00387   0.00000  -0.00221  -0.00230   1.89429
   A40        2.15480  -0.00489   0.00000  -0.01206  -0.01205   2.14275
   A41        1.80967   0.00219   0.00000   0.01396   0.01400   1.82367
   A42        1.81496   0.00045   0.00000   0.00298   0.00300   1.81796
   A43        1.87359  -0.00163   0.00000  -0.00274  -0.00274   1.87086
   A44        1.90054   0.00013   0.00000   0.00036   0.00035   1.90090
   A45        1.93364   0.00028   0.00000  -0.00068  -0.00068   1.93296
   A46        1.81929  -0.00065   0.00000   0.00087   0.00079   1.82008
   A47        1.87753  -0.00177   0.00000  -0.00503  -0.00509   1.87244
   A48        1.91721   0.00569   0.00000   0.00474   0.00444   1.92165
   A49        1.83834   0.00070   0.00000   0.00869   0.00882   1.84716
   A50        2.26392  -0.00583   0.00000  -0.02454  -0.02448   2.23944
   A51        1.71733   0.00191   0.00000   0.01838   0.01853   1.73586
   A52        1.84117   0.00048   0.00000   0.00096   0.00098   1.84215
   A53        1.88539   0.00008   0.00000   0.00204   0.00201   1.88740
   A54        1.91107  -0.00061   0.00000  -0.00708  -0.00710   1.90397
   A55        1.97214  -0.00053   0.00000   0.00567   0.00563   1.97776
   A56        1.95968   0.00041   0.00000  -0.00358  -0.00358   1.95610
   A57        1.89208   0.00014   0.00000   0.00169   0.00171   1.89379
   A58        1.84057   0.00060   0.00000   0.00071   0.00071   1.84128
   A59        1.95519  -0.00016   0.00000   0.00026   0.00026   1.95545
   A60        1.91422  -0.00016   0.00000  -0.00048  -0.00047   1.91375
   A61        1.95821  -0.00021   0.00000  -0.00043  -0.00042   1.95779
   A62        1.91537  -0.00017   0.00000   0.00078   0.00078   1.91616
   A63        1.88023   0.00010   0.00000  -0.00081  -0.00081   1.87942
   A64        1.75302  -0.00046   0.00000   0.00139   0.00134   1.75436
   A65        1.92234   0.00015   0.00000  -0.00041  -0.00039   1.92195
   A66        1.97150   0.00025   0.00000  -0.00080  -0.00079   1.97070
   A67        1.94831   0.00063   0.00000  -0.00170  -0.00167   1.94664
   A68        1.97067  -0.00036   0.00000   0.00226   0.00225   1.97292
   A69        1.89570  -0.00018   0.00000  -0.00068  -0.00069   1.89500
   A70        2.76999   0.00252   0.00000   0.01188   0.01073   2.78073
   A71        1.58349   0.00083   0.00000   0.03799   0.03735   1.62085
   A72        1.59084  -0.00097   0.00000  -0.02995  -0.02949   1.56136
   A73        1.64076  -0.00094   0.00000  -0.00184  -0.00254   1.63821
   A74        1.64970   0.00037   0.00000  -0.01034  -0.00993   1.63977
   A75        2.64159  -0.00135   0.00000  -0.00210  -0.00211   2.63948
   A76        2.16950  -0.00052   0.00000  -0.01823  -0.01824   2.15126
   A77        2.19631  -0.00117   0.00000   0.01015   0.01014   2.20645
   A78        1.87890   0.00145   0.00000   0.00591   0.00590   1.88480
   A79        1.82510   0.00022   0.00000   0.02770   0.03118   1.85628
   A80        2.36323  -0.00460   0.00000  -0.12987  -0.13351   2.22972
   A81        1.77480   0.00765   0.00000   0.14451   0.14582   1.92062
   A82        2.65585  -0.01042   0.00000   0.11103   0.11103   2.76688
    D1        1.48392  -0.00242   0.00000   0.11584   0.11635   1.60027
    D2       -2.76121  -0.00152   0.00000   0.10933   0.10853  -2.65268
    D3       -0.69201   0.00145   0.00000   0.13235   0.13288  -0.55913
    D4       -1.62363  -0.00239   0.00000   0.20229   0.20264  -1.42099
    D5        0.41442  -0.00149   0.00000   0.19577   0.19481   0.60924
    D6        2.48362   0.00148   0.00000   0.21879   0.21916   2.70279
    D7        0.12337  -0.00130   0.00000   0.07291   0.07245   0.19582
    D8       -3.05212  -0.00080   0.00000  -0.01286  -0.01240  -3.06452
    D9       -2.99979  -0.00181   0.00000  -0.37211  -0.37268   2.91072
   D10        0.17587  -0.00170   0.00000  -0.28508  -0.28451  -0.10864
   D11        2.00038   0.01102   0.00000   0.06439   0.06436   2.06474
   D12       -2.21304   0.00935   0.00000   0.07274   0.07264  -2.14040
   D13       -0.14648   0.00899   0.00000   0.08117   0.08117  -0.06531
   D14       -0.07737  -0.00261   0.00000   0.04829   0.04819  -0.02918
   D15        1.99239  -0.00428   0.00000   0.05664   0.05647   2.04886
   D16       -2.22424  -0.00464   0.00000   0.06507   0.06501  -2.15923
   D17       -2.12764   0.00151   0.00000   0.05915   0.05941  -2.06824
   D18       -0.05788  -0.00016   0.00000   0.06749   0.06769   0.00980
   D19        2.00868  -0.00053   0.00000   0.07593   0.07622   2.08490
   D20       -2.46621   0.00084   0.00000  -0.01619  -0.01612  -2.48234
   D21       -0.39376  -0.00836   0.00000  -0.02959  -0.02957  -0.42333
   D22        1.64728   0.00156   0.00000   0.00069   0.00046   1.64773
   D23       -0.34345  -0.00008   0.00000  -0.05855  -0.05845  -0.40190
   D24        1.72900  -0.00928   0.00000  -0.07195  -0.07190   1.65710
   D25       -2.51315   0.00064   0.00000  -0.04167  -0.04187  -2.55502
   D26        1.74032   0.00024   0.00000  -0.06093  -0.06078   1.67954
   D27       -2.47041  -0.00896   0.00000  -0.07433  -0.07422  -2.54463
   D28       -0.42937   0.00096   0.00000  -0.04405  -0.04420  -0.47357
   D29        0.46166   0.00364   0.00000  -0.02144  -0.02133   0.44032
   D30        2.56838   0.00033   0.00000  -0.02582  -0.02579   2.54260
   D31       -1.61198   0.00138   0.00000  -0.01789  -0.01784  -1.62981
   D32       -1.57331   0.00234   0.00000  -0.02990  -0.02979  -1.60310
   D33        0.53341  -0.00097   0.00000  -0.03428  -0.03424   0.49917
   D34        2.63624   0.00008   0.00000  -0.02635  -0.02629   2.60995
   D35        2.59755   0.00335   0.00000  -0.03162  -0.03157   2.56598
   D36       -1.57891   0.00004   0.00000  -0.03600  -0.03602  -1.61493
   D37        0.52391   0.00109   0.00000  -0.02807  -0.02807   0.49584
   D38       -0.66562  -0.00494   0.00000  -0.01554  -0.01543  -0.68105
   D39       -2.72148  -0.00332   0.00000  -0.00766  -0.00761  -2.72910
   D40        1.34403  -0.00269   0.00000  -0.00599  -0.00600   1.33803
   D41       -2.77637  -0.00121   0.00000  -0.01154  -0.01143  -2.78780
   D42        1.45095   0.00041   0.00000  -0.00366  -0.00362   1.44733
   D43       -0.76672   0.00104   0.00000  -0.00199  -0.00201  -0.76873
   D44        1.42139  -0.00249   0.00000  -0.02135  -0.02127   1.40012
   D45       -0.63447  -0.00087   0.00000  -0.01347  -0.01346  -0.64793
   D46       -2.85214  -0.00024   0.00000  -0.01180  -0.01185  -2.86399
   D47        0.63139   0.00429   0.00000   0.04712   0.04694   0.67832
   D48       -1.42590  -0.01131   0.00000  -0.00417  -0.00427  -1.43017
   D49        2.80825  -0.00243   0.00000   0.00979   0.00946   2.81771
   D50        2.76785   0.00616   0.00000   0.04330   0.04327   2.81113
   D51        0.71057  -0.00945   0.00000  -0.00798  -0.00794   0.70263
   D52       -1.33847  -0.00057   0.00000   0.00597   0.00579  -1.33267
   D53       -1.44472   0.00623   0.00000   0.05225   0.05227  -1.39245
   D54        2.78118  -0.00937   0.00000   0.00096   0.00106   2.78225
   D55        0.73215  -0.00049   0.00000   0.01492   0.01479   0.74694
   D56       -2.06773  -0.00183   0.00000   0.02739   0.02847  -2.03926
   D57       -0.02106  -0.00056   0.00000   0.03220   0.03153   0.01047
   D58        2.09652  -0.00569   0.00000   0.02301   0.02259   2.11911
   D59       -2.96669  -0.00048   0.00000   0.04515   0.04538  -2.92130
   D60        1.51865  -0.00153   0.00000  -0.05703  -0.05727   1.46138
   D61       -1.12399  -0.00017   0.00000  -0.05551  -0.05549  -1.17949
   D62        0.56667  -0.00232   0.00000  -0.02718  -0.02722   0.53945
   D63        2.69505  -0.00180   0.00000  -0.03483  -0.03478   2.66026
   D64       -1.42244  -0.00313   0.00000  -0.02982  -0.02985  -1.45230
   D65       -2.66696   0.00052   0.00000  -0.00022  -0.00025  -2.66721
   D66       -0.53858   0.00104   0.00000  -0.00787  -0.00781  -0.54639
   D67        1.62712  -0.00029   0.00000  -0.00287  -0.00288   1.62423
   D68       -3.04867  -0.00179   0.00000  -0.01427  -0.01426  -3.06292
   D69       -0.00339   0.00164   0.00000   0.01406   0.01405   0.01066
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   D71        1.13029  -0.00342   0.00000  -0.02704  -0.02707   1.10322
   D72       -0.72134  -0.00725   0.00000  -0.04785  -0.04791  -0.76925
   D73        0.75235  -0.00041   0.00000  -0.00452  -0.00449   0.74786
   D74       -1.19365  -0.00020   0.00000  -0.01265  -0.01270  -1.20635
   D75       -3.04529  -0.00403   0.00000  -0.03347  -0.03353  -3.07882
   D76       -1.26010  -0.00007   0.00000  -0.00515  -0.00512  -1.26522
   D77        3.07708   0.00014   0.00000  -0.01328  -0.01332   3.06376
   D78        1.22544  -0.00370   0.00000  -0.03410  -0.03416   1.19129
   D79       -2.93274  -0.00171   0.00000   0.01746   0.01743  -2.91531
   D80       -0.87626  -0.00117   0.00000   0.01607   0.01606  -0.86020
   D81        1.24682  -0.00112   0.00000   0.01433   0.01433   1.26115
   D82       -0.76752   0.00054   0.00000   0.00820   0.00816  -0.75936
   D83        1.28896   0.00107   0.00000   0.00680   0.00679   1.29575
   D84       -2.87114   0.00113   0.00000   0.00507   0.00506  -2.86608
   D85        1.22580  -0.00105   0.00000   0.00668   0.00665   1.23246
   D86       -3.00090  -0.00051   0.00000   0.00529   0.00528  -2.99562
   D87       -0.87782  -0.00046   0.00000   0.00356   0.00356  -0.87426
   D88       -0.41704   0.00049   0.00000  -0.00038  -0.00039  -0.41743
   D89       -2.53058   0.00081   0.00000  -0.00863  -0.00860  -2.53918
   D90        1.69536   0.00093   0.00000  -0.00789  -0.00785   1.68751
   D91        1.55717  -0.00146   0.00000  -0.00220  -0.00224   1.55493
   D92       -0.55637  -0.00114   0.00000  -0.01044  -0.01045  -0.56682
   D93       -2.61361  -0.00102   0.00000  -0.00970  -0.00970  -2.62331
   D94       -2.71682  -0.00196   0.00000   0.01698   0.01689  -2.69993
   D95        1.45282  -0.00164   0.00000   0.00874   0.00868   1.46151
   D96       -0.60442  -0.00151   0.00000   0.00948   0.00943  -0.59499
   D97        0.88933  -0.00089   0.00000  -0.12412  -0.12420   0.76513
   D98        2.67668   0.00057   0.00000  -0.01403  -0.01404   2.66264
   D99       -0.94269  -0.00103   0.00000  -0.01995  -0.01987  -0.96257
   D100      -3.12892  -0.00093   0.00000  -0.14455  -0.14454   3.00973
   D101      -1.34157   0.00053   0.00000  -0.03446  -0.03438  -1.37595
   D102       1.32225  -0.00107   0.00000  -0.04038  -0.04022   1.28203
   D103      -1.06886  -0.00153   0.00000  -0.12828  -0.12843  -1.19729
   D104       0.71849  -0.00008   0.00000  -0.01819  -0.01827   0.70022
   D105      -2.90088  -0.00168   0.00000  -0.02411  -0.02411  -2.92499
   D106      -0.06059   0.00006   0.00000   0.00568   0.00569  -0.05490
   D107      -2.19552   0.00002   0.00000   0.00559   0.00559  -2.18993
   D108       2.00073   0.00011   0.00000   0.00675   0.00676   2.00749
   D109       1.99546   0.00018   0.00000   0.01180   0.01180   2.00726
   D110      -0.13947   0.00014   0.00000   0.01170   0.01171  -0.12777
   D111      -2.22640   0.00022   0.00000   0.01287   0.01287  -2.21353
   D112      -2.14100   0.00028   0.00000   0.01562   0.01560  -2.12540
   D113       2.00725   0.00024   0.00000   0.01552   0.01551   2.02276
   D114      -0.07968   0.00032   0.00000   0.01669   0.01668  -0.06301
   D115       0.49385  -0.00012   0.00000  -0.00855  -0.00853   0.48532
   D116      -1.54342  -0.00030   0.00000  -0.00813  -0.00812  -1.55154
   D117       2.59806  -0.00027   0.00000  -0.00762  -0.00762   2.59045
   D118       2.62684  -0.00005   0.00000  -0.00801  -0.00800   2.61884
   D119       0.58957  -0.00023   0.00000  -0.00759  -0.00759   0.58198
   D120      -1.55213  -0.00020   0.00000  -0.00708  -0.00708  -1.55922
   D121      -1.56670  -0.00018   0.00000  -0.00878  -0.00876  -1.57546
   D122       2.67922  -0.00036   0.00000  -0.00835  -0.00835   2.67087
   D123       0.53751  -0.00033   0.00000  -0.00784  -0.00785   0.52967
   D124       2.01397  -0.00117   0.00000   0.00923   0.00872   2.02268
   D125      -0.79626  -0.00038   0.00000   0.01744   0.01693  -0.77933
   D126      -1.48611   0.00128   0.00000   0.01044   0.01095  -1.47516
   D127       1.98685   0.00206   0.00000   0.01866   0.01916   2.00601
   D128       0.37994  -0.00093   0.00000  -0.01494  -0.01493   0.36501
   D129      -2.43028  -0.00015   0.00000  -0.00672  -0.00672  -2.43700
   D130      -2.50661   0.00009   0.00000   0.03886   0.03101  -2.47560
   D131      -1.86099   0.00430   0.00000   0.05200   0.04559  -1.81540
   D132       2.23793  -0.00223   0.00000  -0.07039  -0.06398   2.17395
         Item               Value     Threshold  Converged?
 Maximum Force            0.033868     0.000450     NO 
 RMS     Force            0.004680     0.000300     NO 
 Maximum Displacement     1.284165     0.001800     NO 
 RMS     Displacement     0.342191     0.001200     NO 
 Predicted change in Energy=-1.219279D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 16:53:36 2022, MaxMem=  1073741824 cpu:         7.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.147255   -1.216552   -0.182547
      2          6           0        3.568801   -0.730144   -0.222245
      3          6           0        3.785522    0.185687   -1.462903
      4          6           0        4.175722    1.550794   -0.880248
      5          6           0        4.772619    1.226774    0.473100
      6          7           0        3.879167    0.124928    0.956819
      7          8           0        1.864893   -2.344100   -0.759016
      8          8           0        1.253502   -0.520724    0.263923
      9          1           0        4.888367    2.067276   -1.511801
     10          1           0        3.304164    2.186644   -0.760759
     11          1           0        4.585694   -0.231248   -2.060905
     12          1           0        2.899342    0.241409   -2.085272
     13          1           0        4.744661    2.030655    1.195186
     14          1           0        5.779132    0.835866    0.395218
     15          1           0        4.258417   -1.565556   -0.219241
     16          1           0        2.634146   -2.856188   -1.020434
     17          6           0       -1.909318    1.909715    0.191201
     18          6           0       -2.940725    0.969816   -0.361075
     19          8           0       -0.790698    1.502472    0.452448
     20          8           0       -2.272710    3.155929    0.288023
     21          1           0       -1.536832    3.704343    0.582895
     22          7           0       -2.680917   -0.379642    0.175856
     23          6           0       -3.816528   -1.201459   -0.329853
     24          1           0       -2.800242   -0.331859    1.180633
     25          6           0       -4.964561   -0.198575   -0.605135
     26          1           0       -4.062098   -1.936837    0.424321
     27          1           0       -3.505550   -1.720807   -1.228053
     28          6           0       -4.430526    1.171352   -0.153911
     29          1           0       -5.876498   -0.472529   -0.088005
     30          1           0       -5.182369   -0.176030   -1.667913
     31          1           0       -4.640338    1.354988    0.896068
     32          1           0       -4.829575    1.994155   -0.734594
     33          1           0       -2.734071    0.936212   -1.431052
     34         29           0       -0.718797   -0.787310    0.096027
     35         17           0       -0.789174   -2.220310    1.849579
     36          8           0       -0.578017   -0.412205   -1.922258
     37          8           0        2.007963    1.722824    1.811155
     38          1           0       -0.781760   -1.064316   -2.592959
     39          1           0       -0.077472    0.291161   -2.336094
     40          1           0        1.848876    2.052196    2.695195
     41          1           0        1.143805    1.574508    1.418056
     42          1           0        3.022791    0.563237    1.362350
     43          1           0        4.298906   -0.417446    1.706624
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.502984   0.000000
     3  C    2.507888   1.557224   0.000000
     4  C    3.501382   2.450306   1.534686   0.000000
     5  C    3.645854   2.400460   2.409633   1.514208   0.000000
     6  N    2.469260   1.489183   2.422296   2.344324   1.498768
     7  O    1.297462   2.407546   3.253320   4.530434   4.766982
     8  O    1.217500   2.375042   3.145166   3.760278   3.934677
     9  H    4.479302   3.351085   2.181522   1.083271   2.158628
    10  H    3.640675   2.977865   2.174521   1.085447   2.144788
    11  H    3.231879   2.159547   1.082459   2.176626   2.929496
    12  H    2.512299   2.205211   1.084325   2.189913   3.320448
    13  H    4.380528   3.318700   3.374803   2.204855   1.080933
    14  H    4.211504   2.778347   2.801755   2.169990   1.082563
    15  H    2.140130   1.083279   2.199358   3.186755   2.922472
    16  H    1.904606   2.455758   3.282445   4.670931   4.845026
    17  C    5.135077   6.095045   6.175721   6.189066   6.722659
    18  C    5.540723   6.729269   6.860851   7.158974   7.762574
    19  O    4.053132   4.944190   5.132668   5.142349   5.570182
    20  O    6.235072   7.034571   6.970671   6.747118   7.307021
    21  H    6.194643   6.810316   6.700274   6.277884   6.779348
    22  N    4.913259   6.272185   6.694771   7.201072   7.630473
    23  C    5.965621   7.401135   7.810195   8.470767   8.961835
    24  H    5.207558   6.533865   7.115365   7.513700   7.763900
    25  C    7.196720   8.558471   8.800418   9.310250   9.899842
    26  H    6.280379   7.752727   8.345769   9.040308   9.384191
    27  H    5.770750   7.213840   7.539867   8.356212   8.950431
    28  C    6.997864   8.222505   8.377854   8.645175   9.224646
    29  H    8.058729   9.449764   9.781524  10.284387  10.798433
    30  H    7.550655   8.887068   8.977524   9.548624  10.278792
    31  H    7.338095   8.543322   8.827634   8.995363   9.423327
    32  H    7.699971   8.844039   8.832943   9.017381   9.708219
    33  H    5.479096   6.630547   6.562728   6.958904   7.749878
    34  Cu   2.911375   4.299774   4.864758   5.511458   5.861259
    35  Cl   3.709404   5.050246   6.139153   6.806128   6.686599
    36  O    3.331767   4.493020   4.428199   5.247589   6.087141
    37  O    3.554459   3.547954   4.030132   3.460119   3.111234
    38  H    3.796365   4.965816   4.868222   5.860785   6.745437
    39  H    3.443889   4.336672   3.961857   4.668600   5.682457
    40  H    4.365220   4.383037   4.952195   4.295278   3.763947
    41  H    3.370290   3.725938   4.148182   3.804640   3.765920
    42  H    2.514144   2.117050   2.950654   2.708093   2.071942
    43  H    2.972733   2.085993   3.266992   3.252853   2.109371
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.619045   0.000000
     8  O    2.791252   2.178280   0.000000
     9  H    3.299286   5.400771   4.802415   0.000000
    10  H    2.744335   4.753856   3.547539   1.757274   0.000000
    11  H    3.119728   3.682637   4.073344   2.382507   3.029670
    12  H    3.198115   3.084460   2.967887   2.760232   2.387919
    13  H    2.106584   5.590211   4.423232   2.711047   2.434150
    14  H    2.104922   5.173559   4.726405   2.438556   3.047351
    15  H    2.093963   2.574188   3.217862   3.907047   3.909327
    16  H    3.787698   0.960377   3.001690   5.437228   5.093771
    17  C    6.105587   5.765633   3.989455   7.009534   5.306911
    18  C    6.997258   5.851014   4.494872   7.988948   6.374877
    19  O    4.894861   4.828657   2.882294   6.035650   4.325258
    20  O    6.890563   6.961779   5.094363   7.463616   5.756821
    21  H    6.502697   7.067964   5.073352   6.953482   5.248243
    22  N    6.625647   5.039590   3.937932   8.132015   6.579078
    23  C    7.914452   5.811055   5.149872   9.373198   7.897416
    24  H    6.698750   5.438275   4.160392   8.492335   6.882996
    25  C    8.986427   7.160195   6.286759  10.150680   8.607281
    26  H    8.221808   6.057671   5.503336   9.994615   8.524631
    27  H    7.919245   5.426799   5.129792   9.213464   7.865032
    28  C    8.448653   7.235804   5.945241   9.459827   7.824610
    29  H    9.829629   7.992632   7.138843  11.151687   9.581667
    30  H    9.438815   7.429033   6.728391  10.318746   8.855868
    31  H    8.608060   7.664241   6.217335   9.854005   8.157931
    32  H    9.066260   7.977278   6.657739   9.749246   8.136058
    33  H    7.077784   5.688809   4.571252   7.706322   6.202673
    34  Cu   4.765964   3.135307   1.997303   6.494156   5.075697
    35  Cl   5.300053   3.723461   3.094417   7.868719   6.556715
    36  O    5.333300   3.324629   2.854054   6.016449   4.813982
    37  O    2.604720   4.813119   2.827834   4.411056   2.917191
    38  H    5.978249   3.464962   3.549585   6.567047   5.533576
    39  H    5.150330   3.633807   3.031623   5.337940   4.184495
    40  H    3.295208   5.590998   3.589634   5.190140   3.752273
    41  H    3.129893   4.540385   2.394589   4.780024   3.128753
    42  H    1.044007   3.780679   2.347743   3.742093   2.687417
    43  H    1.016148   3.964315   3.371429   4.108476   3.722737
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751508   0.000000
    13  H    3.967821   4.167494   0.000000
    14  H    2.931819   3.846998   1.771327   0.000000
    15  H    2.297654   2.931599   3.894839   2.908086   0.000000
    16  H    3.432409   3.286230   5.765803   5.052353   2.223937
    17  C    7.200061   5.575732   6.730382   7.765760   7.091327
    18  C    7.808903   6.132685   7.912806   8.753618   7.633864
    19  O    6.182906   4.652602   5.609888   6.603810   5.946220
    20  O    8.001759   6.393519   7.164684   8.380116   8.074984
    21  H    7.743634   6.228215   6.529417   7.860452   7.874018
    22  N    7.604522   6.052908   7.873232   8.549737   7.051018
    23  C    8.633377   7.089872   9.277191   9.836316   8.083907
    24  H    8.066582   6.593939   7.906153   8.694027   7.301118
    25  C    9.660626   8.014073  10.123222  10.839636   9.331713
    26  H    9.158040   7.713914   9.689904  10.224409   8.353622
    27  H    8.269260   6.753351   9.381446   9.766110   7.830772
    28  C    9.321810   7.636879   9.313567  10.229918   9.110031
    29  H   10.649320   9.028519  10.987335  11.738786  10.194529
    30  H    9.776122   8.103240  10.564693  11.199775   9.651833
    31  H    9.817306   8.183839   9.414043  10.444409   9.431931
    32  H    9.765184   8.039441   9.766851  10.731392   9.773880
    33  H    7.438995   5.713677   8.001648   8.707465   7.524774
    34  Cu   5.753190   4.348248   6.244874   6.704275   5.047546
    35  Cl   6.938116   5.928597   7.008727   7.389047   5.494260
    36  O    5.168741   3.542007   6.634525   6.880532   5.255623
    37  O    5.045388   4.262779   2.822002   4.124717   4.472191
    38  H    5.457714   3.938677   7.380394   7.455547   5.593671
    39  H    4.700400   2.987777   6.224850   6.485105   5.169951
    40  H    5.943465   5.218744   3.261297   4.713413   5.233350
    41  H    5.216371   4.139127   3.636470   4.803962   4.716095
    42  H    3.846108   3.464810   2.268501   2.933784   2.925741
    43  H    3.783014   4.095283   2.540367   2.341292   2.242488
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.695144   0.000000
    18  C    6.793545   1.500741   0.000000
    19  O    5.735578   1.218772   2.359695   0.000000
    20  O    7.869870   1.301721   2.376271   2.226503   0.000000
    21  H    7.937776   1.874262   3.215531   2.328512   0.963963
    22  N    5.984504   2.415939   1.475409   2.681750   3.560826
    23  C    6.695240   3.686239   2.341461   4.132661   4.663901
    24  H    6.383534   2.607178   2.022611   2.816609   3.638641
    25  C    8.060752   3.796518   2.349598   4.629597   4.392777
    26  H    6.911745   4.414157   3.212936   4.746757   5.399700
    27  H    6.247244   4.212236   2.882729   4.536962   5.253659
    28  C    8.178113   2.649675   1.517577   3.704816   2.964797
    29  H    8.887200   4.635899   3.282329   5.482524   5.127805
    30  H    8.288570   4.303430   2.836504   5.157526   4.836708
    31  H    8.621201   2.874549   2.148825   3.877921   3.036242
    32  H    8.905878   3.064658   2.180950   4.238319   2.988816
    33  H    6.585489   2.063887   1.090268   2.764945   2.845209
    34  Cu   4.094994   2.949634   2.869390   2.318471   4.242716
    35  Cl   4.512254   4.589341   4.437687   3.976315   5.791656
    36  O    4.135738   3.410335   3.151137   3.057851   4.526467
    37  O    5.420088   4.243143   5.456658   3.118837   4.764230
    38  H    4.165580   4.227031   3.712159   3.982836   5.322918
    39  H    4.357710   3.516048   3.543937   3.122809   4.462281
    40  H    6.206028   4.518220   5.783824   3.507059   4.898998
    41  H    5.272420   3.307430   4.496036   2.163305   3.930705
    42  H    4.185830   5.245025   6.220854   4.031474   5.993209
    43  H    4.019419   6.801046   7.655856   5.582393   7.613644
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.260698   0.000000
    23  C    5.486075   1.490214   0.000000
    24  H    4.271349   1.012965   2.017576   0.000000
    25  C    5.328556   2.420281   1.549043   2.809094   0.000000
    26  H    6.182640   2.096247   1.081603   2.177211   2.212640
    27  H    6.048771   2.109431   1.083140   2.868519   2.198620
    28  C    3.915661   2.361242   2.457270   2.588142   1.538017
    29  H    6.060451   3.207801   2.198478   3.330553   1.083561
    30  H    5.780430   3.114194   2.169661   3.716588   1.085102
    31  H    3.905035   2.714218   2.952451   2.512446   2.184557
    32  H    3.937344   3.328749   3.376689   3.632717   2.200693
    33  H    3.626556   2.077607   2.637042   2.904011   2.635330
    34  Cu   4.591423   2.005612   3.154177   2.390861   4.343356
    35  Cl   6.104506   3.125396   3.866893   2.838685   5.248513
    36  O    4.913357   2.970746   3.694134   3.817417   4.584999
    37  O    4.242713   5.392603   6.860032   5.266698   7.625373
    38  H    5.778952   3.426647   3.788176   4.341746   4.711345
    39  H    4.722291   3.679374   4.498161   4.490990   5.207657
    40  H    4.319077   5.725377   7.199583   5.439845   7.898169
    41  H    3.524131   4.471047   5.946939   4.387038   6.674523
    42  H    5.591444   5.901616   7.263194   5.894228   8.261303
    43  H    7.232409   7.145810   8.403701   7.119121   9.550075
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756916   0.000000
    28  C    3.182912   3.220860   0.000000
    29  H    2.387200   2.911924   2.190324   0.000000
    30  H    2.955147   2.321968   2.161690   1.750953   0.000000
    31  H    3.375355   3.906424   1.086370   2.415845   3.035096
    32  H    4.169510   3.974605   1.083254   2.756566   2.388567
    33  H    3.668852   2.774191   2.136431   3.696373   2.699509
    34  Cu   3.550613   3.223444   4.204255   5.170573   4.838246
    35  Cl   3.581027   4.135217   5.364400   5.717503   5.987654
    36  O    4.468753   3.280976   4.525100   5.607319   4.617416
    37  O    7.222332   7.175946   6.754240   8.401851   8.210386
    38  H    4.541574   3.116565   4.925511   5.708009   4.583680
    39  H    5.334895   4.126437   4.948306   6.266245   5.169594
    40  H    7.483908   7.635267   6.951561   8.590800   8.569721
    41  H    6.357553   6.283111   5.805754   7.466138   7.253141
    42  H    7.571388   7.385545   7.630255   9.075994   8.778021
    43  H    8.594140   8.439230   9.065807  10.332597  10.066795
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.761648   0.000000
    33  H    3.037221   2.448557   0.000000
    34  Cu   4.539602   5.032392   3.060037   0.000000
    35  Cl   5.340731   6.384709   4.950636   2.265698   0.000000
    36  O    5.250560   5.027610   2.589996   2.057668   4.188148
    37  O    6.721056   7.301122   5.798064   4.083828   4.834641
    38  H    5.737156   5.403015   3.027154   2.703949   4.590482
    39  H    5.691954   5.295986   2.879706   2.736715   4.932936
    40  H    6.769997   7.507898   6.266956   4.627247   5.092021
    41  H    5.811795   6.363275   4.854148   3.285609   4.280567
    42  H    7.718020   8.252536   6.409654   4.174569   4.745165
    43  H    9.149240   9.752155   7.819217   5.282818   5.399935
                   36         37         38         39         40
    36  O    0.000000
    37  O    5.018367   0.000000
    38  H    0.957392   5.911592   0.000000
    39  H    0.957355   4.857816   1.548973   0.000000
    40  H    5.769225   0.956725   6.678133   5.667974   0.000000
    41  H    4.250811   0.960882   5.172951   4.151161   1.535056
    42  H    4.970508   1.604974   5.724334   4.833647   2.317660
    43  H    6.078913   3.136893   6.687153   5.999865   3.616497
                   41         42         43
    41  H    0.000000
    42  H    2.134563   0.000000
    43  H    3.742434   1.645823   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.62D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.159126   -1.192792    0.305098
      2          6           0       -3.583410   -0.715083    0.351686
      3          6           0       -3.794206    0.217043    1.581178
      4          6           0       -4.199035    1.571087    0.982899
      5          6           0       -4.806804    1.223809   -0.359800
      6          7           0       -3.910790    0.120943   -0.836401
      7          8           0       -1.863760   -2.310094    0.894847
      8          8           0       -1.274347   -0.497671   -0.159960
      9          1           0       -4.908955    2.091956    1.613918
     10          1           0       -3.332897    2.210789    0.845847
     11          1           0       -4.585795   -0.196438    2.192846
     12          1           0       -2.902451    0.287435    2.194024
     13          1           0       -4.791136    2.017404   -1.093541
     14          1           0       -5.809911    0.827548   -0.266536
     15          1           0       -4.267480   -1.554902    0.367343
     16          1           0       -2.627050   -2.823348    1.171040
     17          6           0        1.872875    1.954001   -0.152804
     18          6           0        2.915761    1.028830    0.402777
     19          8           0        0.754507    1.535811   -0.397293
     20          8           0        2.227062    3.201025   -0.270965
     21          1           0        1.484760    3.740369   -0.566463
     22          7           0        2.659719   -0.329853   -0.112253
     23          6           0        3.805571   -1.136950    0.394064
     24          1           0        2.769025   -0.295729   -1.118726
     25          6           0        4.949544   -0.122801    0.643785
     26          1           0        4.048713   -1.881475   -0.351878
     27          1           0        3.506716   -1.645352    1.302583
     28          6           0        4.402127    1.237018    0.178249
     29          1           0        5.858242   -0.398238    0.121763
     30          1           0        5.177443   -0.083588    1.703959
     31          1           0        4.600578    1.406915   -0.876242
     32          1           0        4.801307    2.070642    0.743196
     33          1           0        2.719667    1.009254    1.475087
     34         29           0        0.701202   -0.749035   -0.007493
     35         17           0        0.764136   -2.206579   -1.740985
     36          8           0        0.577423   -0.345911    2.006499
     37          8           0       -2.058531    1.718496   -1.731680
     38          1           0        0.791938   -0.986991    2.684437
     39          1           0        0.076251    0.360067    2.415096
     40          1           0       -1.910164    2.036165   -2.621846
     41          1           0       -1.189657    1.581441   -1.344938
     42          1           0       -3.061285    0.558923   -1.256480
     43          1           0       -4.334145   -0.434849   -1.574252
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4498356      0.1679560      0.1473487
 Leave Link  202 at Thu Jul  7 16:53:36 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2558.7976301119 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3081
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.16D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     228
 GePol: Fraction of low-weight points (<1% of avg)   =       7.40%
 GePol: Cavity surface area                          =    397.117 Ang**2
 GePol: Cavity volume                                =    428.589 Ang**3
 Leave Link  301 at Thu Jul  7 16:53:37 2022, MaxMem=  1073741824 cpu:         7.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.10D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.10D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   548   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 16:53:39 2022, MaxMem=  1073741824 cpu:        19.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 16:53:40 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999956    0.006693   -0.001639   -0.006348 Ang=   1.07 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.14817853904    
 Leave Link  401 at Thu Jul  7 16:53:47 2022, MaxMem=  1073741824 cpu:        82.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28477683.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3066.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.15D-15 for   1997    573.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   3066.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.53D-11 for   2083   1050.
 E= -3055.20999747627    
 DIIS: error= 6.79D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.20999747627     IErMin= 1 ErrMin= 6.79D-02
 ErrMax= 6.79D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.55D+00 BMatP= 4.55D+00
 IDIUse=3 WtCom= 3.21D-01 WtEn= 6.79D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.14D-02 MaxDP=1.24D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.14D-02    CP:  9.96D-01
 E= -3052.93236799763     Delta-E=        2.277629478647 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 6.52D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.20999747627     IErMin= 2 ErrMin= 6.52D-02
 ErrMax= 6.52D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D+01 BMatP= 4.55D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.818D+00 0.182D+00
 Coeff:      0.818D+00 0.182D+00
 Gap=    -0.478 Goal=   None    Shift=    0.000
 Gap=     0.613 Goal=   None    Shift=    0.000
 RMSDP=1.44D-01 MaxDP=3.17D+01 DE= 2.28D+00 OVMax= 6.98D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.39D-02    CP:  1.29D+00 -1.30D-01
 E= -3055.20328699355     Delta-E=       -2.270918995921 Rises=F Damp=F
 DIIS: error= 2.88D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 1 EnMin= -3055.20999747627     IErMin= 3 ErrMin= 2.88D-02
 ErrMax= 2.88D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.40D+00 BMatP= 4.55D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.114D+00 0.242D+00 0.644D+00
 Coeff:      0.114D+00 0.242D+00 0.644D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.222 Goal=   None    Shift=    0.000
 RMSDP=5.67D-02 MaxDP=1.41D+01 DE=-2.27D+00 OVMax= 1.43D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.03D-02    CP:  8.77D-01  7.89D-02  2.18D-01
 E= -3055.54628956813     Delta-E=       -0.343002574578 Rises=F Damp=F
 DIIS: error= 3.41D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.54628956813     IErMin= 4 ErrMin= 3.41D-03
 ErrMax= 3.41D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.37D-02 BMatP= 3.40D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.278D-02 0.380D-01 0.799D-01 0.879D+00
 Coeff:      0.278D-02 0.380D-01 0.799D-01 0.879D+00
 Gap=     0.321 Goal=   None    Shift=    0.000
 Gap=     0.262 Goal=   None    Shift=    0.000
 RMSDP=1.13D-02 MaxDP=3.09D+00 DE=-3.43D-01 OVMax= 4.40D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.60D-03    CP:  7.92D-01  9.36D-02  1.33D-01  1.13D+00
 E= -3055.55930361355     Delta-E=       -0.013014045422 Rises=F Damp=F
 DIIS: error= 1.62D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.55930361355     IErMin= 5 ErrMin= 1.62D-03
 ErrMax= 1.62D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.07D-02 BMatP= 5.37D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.172D-02-0.238D-02 0.329D-02 0.356D+00 0.645D+00
 Coeff:     -0.172D-02-0.238D-02 0.329D-02 0.356D+00 0.645D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.37D-03 MaxDP=6.57D-01 DE=-1.30D-02 OVMax= 2.95D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.07D-03    CP:  8.08D-01  9.85D-02  1.23D-01  1.10D+00  8.95D-01
 E= -3055.56390553008     Delta-E=       -0.004601916532 Rises=F Damp=F
 DIIS: error= 1.20D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56390553008     IErMin= 6 ErrMin= 1.20D-03
 ErrMax= 1.20D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.21D-03 BMatP= 2.07D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-03-0.362D-02 0.231D-01 0.174D-01 0.184D+00 0.779D+00
 Coeff:     -0.739D-03-0.362D-02 0.231D-01 0.174D-01 0.184D+00 0.779D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=2.12D-03 MaxDP=3.50D-01 DE=-4.60D-03 OVMax= 1.44D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.48D-04    CP:  8.20D-01  8.13D-02  1.50D-01  1.07D+00  9.13D-01
                    CP:  1.25D+00
 E= -3055.56506956921     Delta-E=       -0.001164039125 Rises=F Damp=F
 DIIS: error= 5.61D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56506956921     IErMin= 7 ErrMin= 5.61D-04
 ErrMax= 5.61D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.26D-03 BMatP= 6.21D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.987D-04-0.208D-02 0.158D-01-0.786D-01-0.856D-01 0.160D+00
 Coeff-Com:  0.990D+00
 Coeff:     -0.987D-04-0.208D-02 0.158D-01-0.786D-01-0.856D-01 0.160D+00
 Coeff:      0.990D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.45D-03 MaxDP=3.20D-01 DE=-1.16D-03 OVMax= 1.56D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.99D-04    CP:  8.27D-01  7.13D-02  1.74D-01  1.04D+00  9.00D-01
                    CP:  1.34D+00  1.68D+00
 E= -3055.56551947371     Delta-E=       -0.000449904505 Rises=F Damp=F
 DIIS: error= 1.95D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.56551947371     IErMin= 8 ErrMin= 1.95D-04
 ErrMax= 1.95D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.26D-04 BMatP= 1.26D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03-0.194D-03 0.198D-02-0.205D-01-0.542D-01-0.180D+00
 Coeff-Com:  0.383D+00 0.870D+00
 Coeff:      0.104D-03-0.194D-03 0.198D-02-0.205D-01-0.542D-01-0.180D+00
 Coeff:      0.383D+00 0.870D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.09D-04 MaxDP=1.44D-01 DE=-4.50D-04 OVMax= 8.53D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.43D-04    CP:  8.28D-01  6.83D-02  1.87D-01  1.02D+00  8.72D-01
                    CP:  1.31D+00  2.00D+00  1.80D+00
 E= -3055.56563392813     Delta-E=       -0.000114454414 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.56563392813     IErMin= 9 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.19D-05 BMatP= 2.26D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.604D-04 0.199D-03-0.108D-02 0.468D-02-0.657D-02-0.115D+00
 Coeff-Com:  0.140D-01 0.402D+00 0.701D+00
 Coeff:      0.604D-04 0.199D-03-0.108D-02 0.468D-02-0.657D-02-0.115D+00
 Coeff:      0.140D-01 0.402D+00 0.701D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.70D-04 MaxDP=7.57D-02 DE=-1.14D-04 OVMax= 2.93D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.08D-05    CP:  8.28D-01  6.82D-02  1.92D-01  1.01D+00  8.56D-01
                    CP:  1.26D+00  2.10D+00  2.22D+00  1.51D+00
 E= -3055.56566595191     Delta-E=       -0.000032023781 Rises=F Damp=F
 DIIS: error= 1.05D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.56566595191     IErMin=10 ErrMin= 1.05D-04
 ErrMax= 1.05D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.57D-05 BMatP= 5.19D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.255D-04-0.105D-03 0.377D-02 0.118D-01 0.290D-01
 Coeff-Com: -0.938D-01-0.172D+00 0.985D-01 0.112D+01
 Coeff:     -0.157D-04 0.255D-04-0.105D-03 0.377D-02 0.118D-01 0.290D-01
 Coeff:     -0.938D-01-0.172D+00 0.985D-01 0.112D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.44D-04 MaxDP=6.22D-02 DE=-3.20D-05 OVMax= 2.74D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.44D-05    CP:  8.28D-01  6.80D-02  1.97D-01  9.98D-01  8.39D-01
                    CP:  1.21D+00  2.19D+00  2.59D+00  1.95D+00  1.81D+00
 E= -3055.56569265990     Delta-E=       -0.000026707989 Rises=F Damp=F
 DIIS: error= 9.17D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.56569265990     IErMin=11 ErrMin= 9.17D-05
 ErrMax= 9.17D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.00D-06 BMatP= 1.57D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.243D-04-0.698D-04 0.366D-03-0.153D-02 0.251D-02 0.385D-01
 Coeff-Com: -0.149D-01-0.140D+00-0.214D+00 0.131D+00 0.120D+01
 Coeff:     -0.243D-04-0.698D-04 0.366D-03-0.153D-02 0.251D-02 0.385D-01
 Coeff:     -0.149D-01-0.140D+00-0.214D+00 0.131D+00 0.120D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.20D-04 MaxDP=3.70D-02 DE=-2.67D-05 OVMax= 3.05D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.74D-05    CP:  8.27D-01  6.82D-02  1.98D-01  9.94D-01  8.30D-01
                    CP:  1.18D+00  2.21D+00  2.76D+00  2.20D+00  2.32D+00
                    CP:  1.63D+00
 E= -3055.56571510647     Delta-E=       -0.000022446572 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.56571510647     IErMin=12 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.57D-06 BMatP= 9.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.183D-06 0.623D-05 0.468D-04-0.425D-02-0.128D-01-0.208D-01
 Coeff-Com:  0.979D-01 0.155D+00-0.136D+00-0.109D+01 0.132D+00 0.188D+01
 Coeff:     -0.183D-06 0.623D-05 0.468D-04-0.425D-02-0.128D-01-0.208D-01
 Coeff:      0.979D-01 0.155D+00-0.136D+00-0.109D+01 0.132D+00 0.188D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.89D-05 MaxDP=2.41D-02 DE=-2.24D-05 OVMax= 6.00D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.97D-05    CP:  8.27D-01  6.84D-02  1.99D-01  9.93D-01  8.25D-01
                    CP:  1.17D+00  2.23D+00  2.83D+00  2.33D+00  2.85D+00
                    CP:  2.61D+00  2.52D+00
 E= -3055.56574747844     Delta-E=       -0.000032371969 Rises=F Damp=F
 DIIS: error= 5.22D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.56574747844     IErMin=13 ErrMin= 5.22D-05
 ErrMax= 5.22D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.50D-06 BMatP= 6.57D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-04 0.463D-04-0.600D-03-0.178D-03-0.681D-02-0.364D-01
 Coeff-Com:  0.549D-01 0.174D+00 0.135D+00-0.562D+00-0.102D+01 0.752D+00
 Coeff-Com:  0.151D+01
 Coeff:      0.150D-04 0.463D-04-0.600D-03-0.178D-03-0.681D-02-0.364D-01
 Coeff:      0.549D-01 0.174D+00 0.135D+00-0.562D+00-0.102D+01 0.752D+00
 Coeff:      0.151D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.99D-05 MaxDP=1.08D-02 DE=-3.24D-05 OVMax= 7.24D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.92D-05    CP:  8.27D-01  6.86D-02  1.98D-01  9.95D-01  8.25D-01
                    CP:  1.17D+00  2.21D+00  2.77D+00  2.31D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.47D+00
 E= -3055.56576821998     Delta-E=       -0.000020741541 Rises=F Damp=F
 DIIS: error= 2.23D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.56576821998     IErMin=14 ErrMin= 2.23D-05
 ErrMax= 2.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.85D-07 BMatP= 3.50D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.725D-05 0.141D-04-0.266D-03 0.110D-02 0.105D-02-0.780D-02
 Coeff-Com: -0.732D-02 0.200D-01 0.101D+00 0.117D+00-0.462D+00-0.309D+00
 Coeff-Com:  0.623D+00 0.925D+00
 Coeff:      0.725D-05 0.141D-04-0.266D-03 0.110D-02 0.105D-02-0.780D-02
 Coeff:     -0.732D-02 0.200D-01 0.101D+00 0.117D+00-0.462D+00-0.309D+00
 Coeff:      0.623D+00 0.925D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.09D-05 MaxDP=1.62D-02 DE=-2.07D-05 OVMax= 2.88D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.15D-06    CP:  8.27D-01  6.87D-02  1.97D-01  9.97D-01  8.28D-01
                    CP:  1.18D+00  2.20D+00  2.72D+00  2.25D+00  2.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.43D+00
 E= -3055.56577125239     Delta-E=       -0.000003032412 Rises=F Damp=F
 DIIS: error= 8.82D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.56577125239     IErMin=15 ErrMin= 8.82D-06
 ErrMax= 8.82D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.59D-07 BMatP= 8.85D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.197D-05-0.714D-05 0.142D-03 0.445D-03 0.246D-02 0.806D-02
 Coeff-Com: -0.201D-01-0.475D-01-0.398D-02 0.221D+00 0.139D+00-0.367D+00
 Coeff-Com: -0.218D+00 0.394D+00 0.891D+00
 Coeff:     -0.197D-05-0.714D-05 0.142D-03 0.445D-03 0.246D-02 0.806D-02
 Coeff:     -0.201D-01-0.475D-01-0.398D-02 0.221D+00 0.139D+00-0.367D+00
 Coeff:     -0.218D+00 0.394D+00 0.891D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.02D-05 MaxDP=6.76D-03 DE=-3.03D-06 OVMax= 1.05D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.92D-06    CP:  8.27D-01  6.87D-02  1.97D-01  9.97D-01  8.30D-01
                    CP:  1.19D+00  2.20D+00  2.71D+00  2.23D+00  2.85D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.54D+00  1.89D+00
 E= -3055.56577165489     Delta-E=       -0.000000402501 Rises=F Damp=F
 DIIS: error= 4.23D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.56577165489     IErMin=16 ErrMin= 4.23D-06
 ErrMax= 4.23D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.08D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.126D-05-0.430D-05 0.957D-04-0.175D-04 0.552D-03 0.304D-02
 Coeff-Com: -0.513D-02-0.164D-01-0.155D-01 0.489D-01 0.107D+00-0.688D-01
 Coeff-Com: -0.146D+00-0.212D-01 0.257D+00 0.856D+00
 Coeff:     -0.126D-05-0.430D-05 0.957D-04-0.175D-04 0.552D-03 0.304D-02
 Coeff:     -0.513D-02-0.164D-01-0.155D-01 0.489D-01 0.107D+00-0.688D-01
 Coeff:     -0.146D+00-0.212D-01 0.257D+00 0.856D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.33D-06 MaxDP=1.17D-03 DE=-4.03D-07 OVMax= 2.22D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.48D-06    CP:  8.27D-01  6.86D-02  1.97D-01  9.97D-01  8.29D-01
                    CP:  1.19D+00  2.20D+00  2.71D+00  2.24D+00  2.84D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  2.06D+00
                    CP:  1.25D+00
 E= -3055.56577170734     Delta-E=       -0.000000052453 Rises=F Damp=F
 DIIS: error= 3.74D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.56577170734     IErMin=17 ErrMin= 3.74D-06
 ErrMax= 3.74D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.18D-08 BMatP= 5.08D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.407D-06 0.429D-06-0.525D-05-0.132D-03-0.478D-03-0.105D-02
 Coeff-Com:  0.366D-02 0.715D-02-0.395D-02-0.408D-01-0.358D-02 0.706D-01
 Coeff-Com:  0.152D-01-0.112D+00-0.156D+00 0.321D+00 0.900D+00
 Coeff:     -0.407D-06 0.429D-06-0.525D-05-0.132D-03-0.478D-03-0.105D-02
 Coeff:      0.366D-02 0.715D-02-0.395D-02-0.408D-01-0.358D-02 0.706D-01
 Coeff:      0.152D-01-0.112D+00-0.156D+00 0.321D+00 0.900D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.72D-06 MaxDP=6.07D-04 DE=-5.25D-08 OVMax= 1.15D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  8.27D-01  6.87D-02  1.97D-01  9.97D-01  8.29D-01
                    CP:  1.19D+00  2.20D+00  2.72D+00  2.24D+00  2.86D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  2.09D+00
                    CP:  1.25D+00  1.24D+00
 E= -3055.56577173969     Delta-E=       -0.000000032349 Rises=F Damp=F
 DIIS: error= 3.34D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.56577173969     IErMin=18 ErrMin= 3.34D-06
 ErrMax= 3.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-08 BMatP= 2.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.512D-06 0.171D-05-0.436D-04 0.458D-04-0.691D-04-0.533D-03
 Coeff-Com:  0.101D-02 0.408D-02 0.562D-02-0.866D-02-0.340D-01 0.101D-01
 Coeff-Com:  0.428D-01 0.309D-01-0.531D-01-0.392D+00-0.215D+00 0.161D+01
 Coeff:      0.512D-06 0.171D-05-0.436D-04 0.458D-04-0.691D-04-0.533D-03
 Coeff:      0.101D-02 0.408D-02 0.562D-02-0.866D-02-0.340D-01 0.101D-01
 Coeff:      0.428D-01 0.309D-01-0.531D-01-0.392D+00-0.215D+00 0.161D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=1.59D-03 DE=-3.23D-08 OVMax= 1.83D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  9.32D-07    CP:  8.27D-01  6.87D-02  1.97D-01  9.97D-01  8.29D-01
                    CP:  1.19D+00  2.20D+00  2.72D+00  2.25D+00  2.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  2.08D+00
                    CP:  1.20D+00  1.52D+00  1.79D+00
 E= -3055.56577177581     Delta-E=       -0.000000036121 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.56577177581     IErMin=19 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.92D-09 BMatP= 1.21D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.318D-06-0.124D-05 0.146D-04 0.646D-04 0.343D-03 0.909D-03
 Coeff-Com: -0.298D-02-0.641D-02 0.705D-03 0.303D-01 0.139D-01-0.508D-01
 Coeff-Com: -0.244D-01 0.724D-01 0.127D+00-0.176D+00-0.635D+00-0.250D+00
 Coeff-Com:  0.190D+01
 Coeff:      0.318D-06-0.124D-05 0.146D-04 0.646D-04 0.343D-03 0.909D-03
 Coeff:     -0.298D-02-0.641D-02 0.705D-03 0.303D-01 0.139D-01-0.508D-01
 Coeff:     -0.244D-01 0.724D-01 0.127D+00-0.176D+00-0.635D+00-0.250D+00
 Coeff:      0.190D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.81D-06 MaxDP=1.26D-03 DE=-3.61D-08 OVMax= 2.67D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.55D-07    CP:  8.27D-01  6.87D-02  1.97D-01  9.97D-01  8.29D-01
                    CP:  1.19D+00  2.20D+00  2.73D+00  2.25D+00  2.89D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.55D+00  2.04D+00
                    CP:  1.20D+00  2.04D+00  2.68D+00  2.12D+00
 E= -3055.56577181195     Delta-E=       -0.000000036140 Rises=F Damp=F
 DIIS: error= 1.51D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577181195     IErMin=20 ErrMin= 1.51D-06
 ErrMax= 1.51D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-09 BMatP= 6.92D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.162D-06-0.101D-05 0.282D-04-0.222D-04 0.353D-04 0.189D-03
 Coeff-Com: -0.632D-03-0.228D-02-0.282D-02 0.610D-02 0.168D-01-0.866D-02
 Coeff-Com: -0.196D-01-0.133D-01 0.325D-01 0.213D+00 0.795D-01-0.100D+01
 Coeff-Com:  0.185D+00 0.152D+01
 Coeff:     -0.162D-06-0.101D-05 0.282D-04-0.222D-04 0.353D-04 0.189D-03
 Coeff:     -0.632D-03-0.228D-02-0.282D-02 0.610D-02 0.168D-01-0.866D-02
 Coeff:     -0.196D-01-0.133D-01 0.325D-01 0.213D+00 0.795D-01-0.100D+01
 Coeff:      0.185D+00 0.152D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=2.06D-04 DE=-3.61D-08 OVMax= 2.26D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.56577182864     Delta-E=       -0.000000016693 Rises=F Damp=F
 DIIS: error= 5.75D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577182864     IErMin=20 ErrMin= 5.75D-07
 ErrMax= 5.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.55D-10 BMatP= 2.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.201D-06 0.244D-05-0.244D-04-0.118D-03-0.342D-03 0.104D-02
 Coeff-Com:  0.197D-02-0.828D-03-0.100D-01-0.155D-02 0.168D-01 0.559D-02
 Coeff-Com: -0.332D-01-0.433D-01 0.150D+00 0.296D+00-0.238D+00-0.760D+00
 Coeff-Com:  0.506D+00 0.111D+01
 Coeff:     -0.201D-06 0.244D-05-0.244D-04-0.118D-03-0.342D-03 0.104D-02
 Coeff:      0.197D-02-0.828D-03-0.100D-01-0.155D-02 0.168D-01 0.559D-02
 Coeff:     -0.332D-01-0.433D-01 0.150D+00 0.296D+00-0.238D+00-0.760D+00
 Coeff:      0.506D+00 0.111D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=2.69D-04 DE=-1.67D-08 OVMax= 1.21D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  1.00D+00
 E= -3055.56577183194     Delta-E=       -0.000000003291 Rises=F Damp=F
 DIIS: error= 1.45D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577183194     IErMin=20 ErrMin= 1.45D-07
 ErrMax= 1.45D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.43D-10 BMatP= 8.55D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.122D-06-0.108D-04-0.202D-04 0.298D-04 0.272D-03 0.290D-03
 Coeff-Com: -0.194D-03-0.209D-02-0.171D-03 0.348D-02 0.680D-03-0.516D-02
 Coeff-Com: -0.103D-01 0.135D-01 0.552D-01 0.720D-01-0.202D+00-0.122D+00
 Coeff-Com:  0.281D+00 0.916D+00
 Coeff:     -0.122D-06-0.108D-04-0.202D-04 0.298D-04 0.272D-03 0.290D-03
 Coeff:     -0.194D-03-0.209D-02-0.171D-03 0.348D-02 0.680D-03-0.516D-02
 Coeff:     -0.103D-01 0.135D-01 0.552D-01 0.720D-01-0.202D+00-0.122D+00
 Coeff:      0.281D+00 0.916D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.26D-07 MaxDP=2.95D-04 DE=-3.29D-09 OVMax= 2.67D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.52D-07    CP:  1.00D+00  1.39D+00
 E= -3055.56577183216     Delta-E=       -0.000000000223 Rises=F Damp=F
 DIIS: error= 7.11D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577183216     IErMin=20 ErrMin= 7.11D-08
 ErrMax= 7.11D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-11 BMatP= 1.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.184D-05 0.138D-04 0.985D-04-0.127D-03-0.385D-03-0.428D-04
 Coeff-Com:  0.146D-02 0.856D-03-0.229D-02-0.183D-02 0.514D-02 0.671D-02
 Coeff-Com: -0.241D-01-0.452D-01 0.618D-01 0.107D+00-0.140D+00-0.164D+00
 Coeff-Com:  0.273D+00 0.922D+00
 Coeff:     -0.184D-05 0.138D-04 0.985D-04-0.127D-03-0.385D-03-0.428D-04
 Coeff:      0.146D-02 0.856D-03-0.229D-02-0.183D-02 0.514D-02 0.671D-02
 Coeff:     -0.241D-01-0.452D-01 0.618D-01 0.107D+00-0.140D+00-0.164D+00
 Coeff:      0.273D+00 0.922D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=1.05D-04 DE=-2.23D-10 OVMax= 6.61D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  8.43D-08    CP:  1.00D+00  1.53D+00  1.39D+00
 E= -3055.56577183226     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 5.04D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577183226     IErMin=20 ErrMin= 5.04D-08
 ErrMax= 5.04D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.56D-12 BMatP= 3.71D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.998D-06 0.815D-05-0.477D-04-0.846D-04-0.590D-04 0.426D-03
 Coeff-Com:  0.164D-03-0.567D-03-0.325D-03 0.102D-02 0.223D-02-0.391D-02
 Coeff-Com: -0.127D-01-0.105D-01 0.492D-01 0.116D-01-0.752D-01-0.161D+00
 Coeff-Com:  0.105D+00 0.110D+01
 Coeff:      0.998D-06 0.815D-05-0.477D-04-0.846D-04-0.590D-04 0.426D-03
 Coeff:      0.164D-03-0.567D-03-0.325D-03 0.102D-02 0.223D-02-0.391D-02
 Coeff:     -0.127D-01-0.105D-01 0.492D-01 0.116D-01-0.752D-01-0.161D+00
 Coeff:      0.105D+00 0.110D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.96D-08 MaxDP=2.55D-05 DE=-9.82D-11 OVMax= 2.44D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.78D-08    CP:  1.00D+00  1.57D+00  1.45D+00  1.47D+00
 E= -3055.56577183212     Delta-E=        0.000000000135 Rises=F Damp=F
 DIIS: error= 4.44D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56577183226     IErMin=20 ErrMin= 4.44D-08
 ErrMax= 4.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.78D-12 BMatP= 9.56D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-04 0.339D-05 0.323D-04 0.636D-06-0.852D-04-0.930D-04
 Coeff-Com:  0.172D-03 0.331D-03-0.940D-03-0.117D-02 0.494D-02 0.908D-02
 Coeff-Com: -0.128D-01-0.235D-01 0.308D-01 0.397D-01-0.662D-01-0.245D+00
 Coeff-Com: -0.155D-01 0.128D+01
 Coeff:     -0.114D-04 0.339D-05 0.323D-04 0.636D-06-0.852D-04-0.930D-04
 Coeff:      0.172D-03 0.331D-03-0.940D-03-0.117D-02 0.494D-02 0.908D-02
 Coeff:     -0.128D-01-0.235D-01 0.308D-01 0.397D-01-0.662D-01-0.245D+00
 Coeff:     -0.155D-01 0.128D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.59D-07 MaxDP=5.04D-05 DE= 1.35D-10 OVMax= 2.30D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.38D-08    CP:  1.00D+00  1.59D+00  1.57D+00  1.66D+00  1.10D+00
 E= -3055.56577183231     Delta-E=       -0.000000000186 Rises=F Damp=F
 DIIS: error= 3.60D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577183231     IErMin=20 ErrMin= 3.60D-08
 ErrMax= 3.60D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-12 BMatP= 3.78D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.230D-04 0.323D-04-0.610D-05-0.217D-03-0.293D-04 0.311D-03
 Coeff-Com:  0.193D-03-0.708D-03-0.127D-02 0.272D-02 0.733D-02 0.174D-02
 Coeff-Com: -0.254D-01 0.327D-02 0.367D-01 0.408D-01-0.908D-01-0.366D+00
 Coeff-Com:  0.266D+00 0.113D+01
 Coeff:      0.230D-04 0.323D-04-0.610D-05-0.217D-03-0.293D-04 0.311D-03
 Coeff:      0.193D-03-0.708D-03-0.127D-02 0.272D-02 0.733D-02 0.174D-02
 Coeff:     -0.254D-01 0.327D-02 0.367D-01 0.408D-01-0.908D-01-0.366D+00
 Coeff:      0.266D+00 0.113D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.11D-08 MaxDP=2.72D-05 DE=-1.86D-10 OVMax= 1.97D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.78D-08    CP:  1.00D+00  1.61D+00  1.65D+00  1.82D+00  1.26D+00
                    CP:  1.59D+00
 E= -3055.56577183228     Delta-E=        0.000000000025 Rises=F Damp=F
 DIIS: error= 2.98D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56577183231     IErMin=20 ErrMin= 2.98D-08
 ErrMax= 2.98D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-12 BMatP= 2.03D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.333D-05 0.287D-04 0.508D-04-0.139D-04-0.113D-03-0.898D-04
 Coeff-Com:  0.283D-03 0.341D-03-0.750D-03-0.180D-02 0.283D-02 0.272D-02
 Coeff-Com: -0.750D-02-0.378D-02 0.306D-01 0.555D-01-0.938D-01-0.375D+00
 Coeff-Com:  0.249D+00 0.114D+01
 Coeff:      0.333D-05 0.287D-04 0.508D-04-0.139D-04-0.113D-03-0.898D-04
 Coeff:      0.283D-03 0.341D-03-0.750D-03-0.180D-02 0.283D-02 0.272D-02
 Coeff:     -0.750D-02-0.378D-02 0.306D-01 0.555D-01-0.938D-01-0.375D+00
 Coeff:      0.249D+00 0.114D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.98D-08 MaxDP=2.80D-05 DE= 2.55D-11 OVMax= 1.78D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.55D-09    CP:  1.00D+00  1.63D+00  1.75D+00  1.94D+00  1.44D+00
                    CP:  2.07D+00  2.05D+00
 E= -3055.56577183235     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 2.42D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56577183235     IErMin=20 ErrMin= 2.42D-08
 ErrMax= 2.42D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.86D-13 BMatP= 1.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04-0.575D-04-0.312D-04 0.138D-03 0.129D-04 0.162D-03
 Coeff-Com:  0.107D-03-0.194D-02-0.302D-02 0.327D-02 0.112D-01-0.698D-02
 Coeff-Com: -0.208D-01-0.103D-01 0.731D-01 0.214D+00-0.226D+00-0.719D+00
 Coeff-Com: -0.238D-01 0.171D+01
 Coeff:     -0.261D-04-0.575D-04-0.312D-04 0.138D-03 0.129D-04 0.162D-03
 Coeff:      0.107D-03-0.194D-02-0.302D-02 0.327D-02 0.112D-01-0.698D-02
 Coeff:     -0.208D-01-0.103D-01 0.731D-01 0.214D+00-0.226D+00-0.719D+00
 Coeff:     -0.238D-01 0.171D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.18D-07 MaxDP=3.86D-05 DE=-6.18D-11 OVMax= 2.48D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.19D-08    CP:  1.00D+00  1.65D+00  1.86D+00  2.13D+00  1.63D+00
                    CP:  2.99D+00  3.00D+00  2.13D+00
 E= -3055.56577183216     Delta-E=        0.000000000187 Rises=F Damp=F
 DIIS: error= 1.63D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56577183235     IErMin=20 ErrMin= 1.63D-08
 ErrMax= 1.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.94D-13 BMatP= 7.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04-0.102D-03 0.509D-04 0.169D-03-0.138D-04-0.219D-03
 Coeff-Com: -0.587D-03 0.171D-03 0.108D-02-0.555D-03 0.146D-02 0.928D-04
 Coeff-Com: -0.143D-01-0.243D-01 0.815D-01 0.203D+00-0.281D+00-0.860D+00
 Coeff-Com:  0.405D+00 0.149D+01
 Coeff:     -0.121D-04-0.102D-03 0.509D-04 0.169D-03-0.138D-04-0.219D-03
 Coeff:     -0.587D-03 0.171D-03 0.108D-02-0.555D-03 0.146D-02 0.928D-04
 Coeff:     -0.143D-01-0.243D-01 0.815D-01 0.203D+00-0.281D+00-0.860D+00
 Coeff:      0.405D+00 0.149D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.36D-07 MaxDP=4.67D-05 DE= 1.87D-10 OVMax= 2.54D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  5.00D-08    CP:  1.00D+00  1.67D+00  2.00D+00  2.35D+00  1.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.09D+00
 E= -3055.56577183233     Delta-E=       -0.000000000173 Rises=F Damp=F
 DIIS: error= 8.20D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.56577183235     IErMin=20 ErrMin= 8.20D-09
 ErrMax= 8.20D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.45D-13 BMatP= 3.94D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.911D-05 0.125D-04 0.403D-04-0.250D-03-0.286D-03 0.120D-02
 Coeff-Com:  0.258D-02-0.215D-02-0.768D-02 0.656D-02 0.120D-01-0.825D-02
 Coeff-Com: -0.611D-01-0.521D-01 0.258D+00 0.203D+00-0.492D+00-0.646D+00
 Coeff-Com:  0.731D+00 0.105D+01
 Coeff:      0.911D-05 0.125D-04 0.403D-04-0.250D-03-0.286D-03 0.120D-02
 Coeff:      0.258D-02-0.215D-02-0.768D-02 0.656D-02 0.120D-01-0.825D-02
 Coeff:     -0.611D-01-0.521D-01 0.258D+00 0.203D+00-0.492D+00-0.646D+00
 Coeff:      0.731D+00 0.105D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.22D-08 MaxDP=3.19D-05 DE=-1.73D-10 OVMax= 1.68D-06

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  8.65D-09    CP:  1.00D+00  1.69D+00  2.10D+00  2.50D+00  1.87D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.89D+00  1.66D+00
 E= -3055.56577183224     Delta-E=        0.000000000090 Rises=F Damp=F
 DIIS: error= 2.35D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.56577183235     IErMin=20 ErrMin= 2.35D-09
 ErrMax= 2.35D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.52D-14 BMatP= 1.45D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.460D-05 0.876D-05-0.107D-03-0.602D-04 0.829D-03 0.114D-02
 Coeff-Com: -0.227D-02-0.290D-02 0.380D-02 0.544D-02-0.276D-02-0.243D-01
 Coeff-Com: -0.366D-01 0.736D-01 0.136D+00-0.565D-01-0.342D+00 0.416D-01
 Coeff-Com:  0.432D+00 0.773D+00
 Coeff:      0.460D-05 0.876D-05-0.107D-03-0.602D-04 0.829D-03 0.114D-02
 Coeff:     -0.227D-02-0.290D-02 0.380D-02 0.544D-02-0.276D-02-0.243D-01
 Coeff:     -0.366D-01 0.736D-01 0.136D+00-0.565D-01-0.342D+00 0.416D-01
 Coeff:      0.432D+00 0.773D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.77D-08 MaxDP=6.00D-06 DE= 9.00D-11 OVMax= 4.05D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.74D-09    CP:  1.00D+00  1.69D+00  2.11D+00  2.53D+00  1.91D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.81D+00
                    CP:  1.08D+00
 E= -3055.56577183225     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.14D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.56577183235     IErMin=20 ErrMin= 1.14D-09
 ErrMax= 1.14D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.26D-15 BMatP= 3.52D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.937D-05 0.300D-04 0.558D-04-0.134D-03-0.468D-03-0.872D-04
 Coeff-Com:  0.191D-02-0.779D-03-0.290D-02-0.715D-03 0.115D-01 0.178D-01
 Coeff-Com: -0.473D-01-0.486D-01 0.988D-01 0.126D+00-0.190D+00-0.173D+00
 Coeff-Com:  0.194D+00 0.101D+01
 Coeff:     -0.937D-05 0.300D-04 0.558D-04-0.134D-03-0.468D-03-0.872D-04
 Coeff:      0.191D-02-0.779D-03-0.290D-02-0.715D-03 0.115D-01 0.178D-01
 Coeff:     -0.473D-01-0.486D-01 0.988D-01 0.126D+00-0.190D+00-0.173D+00
 Coeff:      0.194D+00 0.101D+01
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.12D-09 MaxDP=2.89D-06 DE=-1.00D-11 OVMax= 1.40D-07

 Cycle  33  Pass 1  IDiag  1:
 RMSU=  1.50D-09    CP:  1.00D+00  1.70D+00  2.12D+00  2.53D+00  1.92D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.98D+00  1.85D+00
                    CP:  1.16D+00  1.62D+00
 E= -3055.56577183226     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 6.46D-10 at cycle  33 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.56577183235     IErMin=20 ErrMin= 6.46D-10
 ErrMax= 6.46D-10  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D-15 BMatP= 6.26D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.52D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.64D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.68D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.68D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.81D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.234D-03-0.313D-03-0.461D-03 0.557D-03 0.324D-02 0.220D-02
 Coeff-Com: -0.130D-01-0.143D-01 0.338D-01 0.514D-01-0.640D-01-0.869D-01
 Coeff-Com: -0.291D-02 0.344D+00 0.747D+00
 Coeff:      0.234D-03-0.313D-03-0.461D-03 0.557D-03 0.324D-02 0.220D-02
 Coeff:     -0.130D-01-0.143D-01 0.338D-01 0.514D-01-0.640D-01-0.869D-01
 Coeff:     -0.291D-02 0.344D+00 0.747D+00
 Gap=     0.329 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.03D-09 MaxDP=6.95D-07 DE=-1.09D-11 OVMax= 2.34D-08

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -3055.56577183     A.U. after   33 cycles
            NFock= 33  Conv=0.20D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044892175450D+03 PE=-1.231659645160D+04 EE= 3.657340874207D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  7 17:05:13 2022, MaxMem=  1073741824 cpu:     10914.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.14001657D+03


 **** Warning!!: The largest beta MO coefficient is  0.13532991D+03

 Leave Link  801 at Thu Jul  7 17:05:14 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 17:05:15 2022, MaxMem=  1073741824 cpu:        17.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 17:05:16 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     263
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 17:17:35 2022, MaxMem=  1073741824 cpu:     11790.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.47D+02 2.20D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.01D+01 4.47D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.89D-01 1.59D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.79D-03 5.12D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.96D-05 6.96D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.87D-07 4.39D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.35D-09 3.58D-06.
     36 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.23D-11 4.43D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.16D-13 2.95D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.38D-14 8.29D-09.
      1 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 8.08D-15 5.90D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   924 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  7 18:21:27 2022, MaxMem=  1073741824 cpu:     61217.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     263
 Leave Link  701 at Thu Jul  7 18:21:47 2022, MaxMem=  1073741824 cpu:       297.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  7 18:21:47 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  7 18:30:23 2022, MaxMem=  1073741824 cpu:      8238.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.28677936D+00 2.06277772D+00 3.04023685D+00
 Polarizability= 2.32625701D+02 3.41659608D+00 2.24079550D+02
                 9.33043515D-01 7.37299276D-01 1.99256175D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000375522    0.000388268   -0.005111900
      2        6           0.001662770    0.000159616    0.002502539
      3        6           0.002157561    0.000180437    0.000837561
      4        6          -0.000094229    0.000586982   -0.000985173
      5        6          -0.000908341   -0.001196505    0.000326752
      6        7           0.002785917   -0.006803753    0.001788303
      7        8          -0.000479304   -0.001879229    0.001573084
      8        8           0.001004786   -0.001301100   -0.001739852
      9        1          -0.000248799    0.000094962   -0.000139333
     10        1          -0.000079102   -0.000383363   -0.000001091
     11        1           0.000121017   -0.000287077   -0.000111977
     12        1           0.001660594    0.000441101    0.000382628
     13        1          -0.000184526    0.000405576   -0.000339129
     14        1          -0.000002986   -0.000596095    0.000406163
     15        1          -0.000778969    0.001055063   -0.000583622
     16        1          -0.000001545   -0.001130029   -0.001661854
     17        6           0.001455674   -0.001192666   -0.001811962
     18        6           0.000370744   -0.000051512   -0.000106886
     19        8          -0.000244123    0.001283609    0.002920073
     20        8          -0.000514697    0.000642159    0.000255230
     21        1          -0.000146565   -0.000049569    0.000060428
     22        7           0.000154012    0.001196440   -0.001681863
     23        6           0.000092268    0.000443516   -0.000083093
     24        1          -0.000283524    0.000635691    0.000459232
     25        6           0.000030580   -0.000229933    0.000153397
     26        1          -0.000077962   -0.000660311   -0.000432312
     27        1          -0.000088643    0.000619806   -0.000203515
     28        6          -0.000044010   -0.000306171   -0.000101084
     29        1           0.000285094    0.000022476    0.000520634
     30        1          -0.000448275   -0.000116132    0.000012073
     31        1          -0.000402116    0.000315337    0.000402644
     32        1           0.000138209   -0.000204708   -0.000110455
     33        1           0.000144128    0.000057457    0.000027084
     34       29          -0.000724280   -0.002082410    0.004802655
     35       17          -0.000405690   -0.000336886   -0.000328021
     36        8          -0.001328458    0.000108907   -0.001399631
     37        8          -0.009242192    0.005888217    0.003051652
     38        1           0.000240693   -0.000323940    0.000161583
     39        1          -0.000272498   -0.000380779    0.000557153
     40        1           0.001641581   -0.000314105   -0.000086503
     41        1          -0.000248396    0.001796165    0.000334648
     42        1           0.001859198    0.002647516   -0.001995548
     43        1           0.001068882    0.000856971   -0.002520710
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009242192 RMS     0.001625160
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  7 18:30:24 2022, MaxMem=  1073741824 cpu:        14.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.012012229 RMS     0.001668645
 Search for a local minimum.
 Step number   2 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .16686D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.92D-03 DEPred=-1.22D-02 R= 6.49D-01
 TightC=F SS=  1.41D+00  RLast= 8.05D-01 DXNew= 5.0454D-01 2.4154D+00
 Trust test= 6.49D-01 RLast= 8.05D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00654  -0.00285  -0.00047  -0.00034   0.00051
     Eigenvalues ---    0.00061   0.00100   0.00192   0.00218   0.00267
     Eigenvalues ---    0.00363   0.00417   0.00687   0.00727   0.00850
     Eigenvalues ---    0.01032   0.01247   0.01427   0.01610   0.01739
     Eigenvalues ---    0.01900   0.02036   0.02110   0.02177   0.02360
     Eigenvalues ---    0.02650   0.02898   0.03298   0.03652   0.03933
     Eigenvalues ---    0.04017   0.04114   0.04177   0.04291   0.04312
     Eigenvalues ---    0.04358   0.04416   0.04529   0.04563   0.04611
     Eigenvalues ---    0.04770   0.04947   0.05079   0.05107   0.05267
     Eigenvalues ---    0.05371   0.05507   0.05773   0.05923   0.06014
     Eigenvalues ---    0.06100   0.06455   0.06559   0.06675   0.06806
     Eigenvalues ---    0.06912   0.07067   0.07171   0.07232   0.07920
     Eigenvalues ---    0.08150   0.08500   0.09027   0.09643   0.09664
     Eigenvalues ---    0.10295   0.10438   0.10596   0.10723   0.10898
     Eigenvalues ---    0.12522   0.14665   0.15951   0.17331   0.17846
     Eigenvalues ---    0.19620   0.20811   0.21782   0.23162   0.23652
     Eigenvalues ---    0.24195   0.24948   0.25455   0.25758   0.26494
     Eigenvalues ---    0.26669   0.27706   0.28497   0.29964   0.30748
     Eigenvalues ---    0.32153   0.32252   0.33384   0.35279   0.35763
     Eigenvalues ---    0.35916   0.36095   0.36449   0.36539   0.36565
     Eigenvalues ---    0.36662   0.36854   0.36930   0.37012   0.37058
     Eigenvalues ---    0.37175   0.37400   0.37693   0.39085   0.45613
     Eigenvalues ---    0.46176   0.47530   0.52395   0.54531   0.55318
     Eigenvalues ---    0.55571   0.56354   0.56992   0.57416   0.57482
     Eigenvalues ---    0.60565   0.87241   0.89800
 Eigenvalue     1 is  -6.54D-03 should be greater than     0.000000 Eigenvector:
                          D61       D59       A75       D4        D60
   1                   -0.49220  -0.27801   0.27239  -0.22665  -0.22362
                          D1        D5        D6        D2        D3
   1                   -0.21373  -0.20926  -0.20653  -0.19634  -0.19361
 Eigenvalue     2 is  -2.85D-03 should be greater than     0.000000 Eigenvector:
                          D61       D6        D3        D5        D4
   1                    0.35610  -0.29452  -0.29391  -0.28926  -0.28905
                          D2        D1        D60       D59       D9
   1                   -0.28866  -0.28844   0.26119   0.23690   0.15062
 Eigenvalue     3 is  -4.69D-04 should be greater than     0.000000 Eigenvector:
                          D56       D58      D125       D57      D127
   1                   -0.27568  -0.26631   0.26573  -0.25185   0.22179
                         D129       D12       D13       D18       D19
   1                    0.22069  -0.15657  -0.15621  -0.14831  -0.14795
 Eigenvalue     4 is  -3.39D-04 should be greater than     0.000000 Eigenvector:
                         D127      D124       D10      D129       D9
   1                    0.32378  -0.30077   0.29796   0.28169   0.27997
                         D128       D57       D58       D56      D125
   1                   -0.25468   0.24855   0.24340   0.24254   0.23560
 RFO step:  Lambda=-1.38848936D-02 EMin=-6.54068342D-03
 Quintic linear search produced a step of -0.07226.
 Maximum step size (   0.505) exceeded in Quadratic search.
    -- Step size scaled by   0.879
 Iteration  1 RMS(Cart)=  0.29617818 RMS(Int)=  0.03905677
 Iteration  2 RMS(Cart)=  0.26992608 RMS(Int)=  0.01504732
 Iteration  3 RMS(Cart)=  0.03857447 RMS(Int)=  0.00100070
 Iteration  4 RMS(Cart)=  0.00073682 RMS(Int)=  0.00096712
 Iteration  5 RMS(Cart)=  0.00000043 RMS(Int)=  0.00096712
 ITry= 1 IFail=0 DXMaxC= 2.79D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84023   0.00248   0.00060   0.00392   0.00451   2.84474
    R2        2.45185   0.00277  -0.00028   0.00749   0.00720   2.45905
    R3        2.30074   0.00059   0.00013  -0.00575  -0.00562   2.29512
    R4        2.94273   0.00083  -0.00058   0.00410   0.00357   2.94630
    R5        2.81415   0.00228   0.00066  -0.00934  -0.00871   2.80544
    R6        2.04710  -0.00131   0.00003   0.00026   0.00030   2.04740
    R7        2.90014  -0.00092  -0.00068  -0.00641  -0.00703   2.89310
    R8        2.04555   0.00026   0.00007  -0.00023  -0.00016   2.04539
    R9        2.04908  -0.00155  -0.00001   0.00031   0.00031   2.04938
   R10        2.86144  -0.00072  -0.00002   0.00208   0.00208   2.86352
   R11        2.04709  -0.00004  -0.00001  -0.00017  -0.00019   2.04690
   R12        2.05120  -0.00016  -0.00011  -0.00235  -0.00247   2.04873
   R13        2.83226  -0.00105   0.00019   0.00099   0.00108   2.83334
   R14        2.04267   0.00008   0.00000  -0.00165  -0.00165   2.04102
   R15        2.04575   0.00019   0.00002   0.00217   0.00219   2.04794
   R16        1.97289   0.00961  -0.00331   0.00815   0.00484   1.97773
   R17        1.92024  -0.00187   0.00022  -0.00772  -0.00749   1.91275
   R18        1.81485   0.00105   0.00037   0.00547   0.00584   1.82069
   R19        3.77436   0.00177   0.00101  -0.01411  -0.01311   3.76125
   R20        2.83599   0.00135  -0.00007  -0.00386  -0.00393   2.83206
   R21        2.30315  -0.00002   0.00011   0.00446   0.00457   2.30772
   R22        2.45990   0.00078  -0.00006  -0.00718  -0.00724   2.45265
   R23        2.78812  -0.00024  -0.00005   0.00022   0.00011   2.78823
   R24        2.86781   0.00045  -0.00002   0.00303   0.00303   2.87083
   R25        2.06031   0.00000   0.00011  -0.00074  -0.00063   2.05967
   R26        1.82163  -0.00012  -0.00003   0.00010   0.00008   1.82170
   R27        2.81610   0.00004   0.00015   0.00424   0.00436   2.82045
   R28        1.91423   0.00052   0.00014   0.00186   0.00200   1.91623
   R29        3.79006   0.00010   0.00025   0.02371   0.02396   3.81401
   R30        2.92727  -0.00030  -0.00015  -0.00365  -0.00377   2.92350
   R31        2.04393   0.00016   0.00006   0.00089   0.00094   2.04488
   R32        2.04684  -0.00015  -0.00026   0.00207   0.00180   2.04864
   R33        2.90643   0.00003  -0.00010  -0.00290  -0.00296   2.90347
   R34        2.04763   0.00000   0.00000   0.00010   0.00010   2.04773
   R35        2.05054   0.00008   0.00004  -0.00048  -0.00044   2.05010
   R36        2.05294   0.00052   0.00003   0.00017   0.00020   2.05314
   R37        2.04705  -0.00014   0.00000  -0.00051  -0.00051   2.04654
   R38        4.28155  -0.00003  -0.00061  -0.01972  -0.02033   4.26122
   R39        3.88843   0.00048  -0.00055  -0.04429  -0.04485   3.84358
   R40        1.80921   0.00005  -0.00005   0.00042   0.00036   1.80957
   R41        1.80914  -0.00066  -0.00012   0.00121   0.00109   1.81023
   R42        1.80795  -0.00046   0.00029  -0.00293  -0.00264   1.80531
   R43        1.81580  -0.00019  -0.00023   0.01702   0.01680   1.83260
   R44        3.03296   0.01119  -0.00626   0.17685   0.17059   3.20355
    A1        2.06615   0.00393   0.00178   0.01108   0.01209   2.07824
    A2        2.11652  -0.00485  -0.00120  -0.02306  -0.02505   2.09147
    A3        2.09422   0.00131  -0.00016   0.01936   0.01845   2.11267
    A4        1.92091   0.00383   0.00378   0.03916   0.04303   1.96394
    A5        1.94124  -0.00101  -0.00262  -0.00373  -0.00663   1.93462
    A6        1.93099  -0.00161  -0.00176  -0.00776  -0.00934   1.92165
    A7        1.83807  -0.00187  -0.00008  -0.00133  -0.00170   1.83637
    A8        1.94675  -0.00116  -0.00016  -0.02337  -0.02350   1.92325
    A9        1.88382   0.00176   0.00079  -0.00377  -0.00308   1.88074
   A10        1.82972   0.00169   0.00046   0.00152   0.00199   1.83171
   A11        1.89283  -0.00070  -0.00053  -0.00279  -0.00329   1.88953
   A12        1.95387   0.00002   0.00000   0.00229   0.00224   1.95610
   A13        1.94379   0.00004  -0.00050  -0.00265  -0.00317   1.94062
   A14        1.96059  -0.00121   0.00075   0.00454   0.00529   1.96588
   A15        1.88267   0.00018  -0.00023  -0.00303  -0.00325   1.87942
   A16        1.82266  -0.00106   0.00016  -0.00287  -0.00274   1.81992
   A17        1.94983   0.00007   0.00010   0.00101   0.00115   1.95097
   A18        1.93768   0.00036   0.00027  -0.00390  -0.00367   1.93401
   A19        1.94311   0.00043   0.00014   0.00482   0.00494   1.94805
   A20        1.92142   0.00037   0.00002  -0.00450  -0.00447   1.91695
   A21        1.88927  -0.00016  -0.00065   0.00500   0.00436   1.89363
   A22        1.78317   0.00120   0.00037  -0.00176  -0.00154   1.78163
   A23        2.01276  -0.00014  -0.00006  -0.00478  -0.00481   2.00795
   A24        1.96002  -0.00044   0.00054   0.00537   0.00595   1.96597
   A25        1.89201  -0.00036   0.00029  -0.00301  -0.00266   1.88936
   A26        1.88809  -0.00058  -0.00096   0.00045  -0.00050   1.88759
   A27        1.91840   0.00032  -0.00023   0.00323   0.00298   1.92138
   A28        1.86589  -0.00003   0.00077  -0.00717  -0.00626   1.85963
   A29        1.95806   0.00273  -0.00466   0.05633   0.05158   2.00963
   A30        1.94318  -0.00056   0.00197  -0.01549  -0.01399   1.92920
   A31        1.88148  -0.00251   0.00257  -0.04097  -0.03819   1.84329
   A32        1.96526  -0.00074  -0.00048  -0.00791  -0.00848   1.95678
   A33        1.85073   0.00109  -0.00029   0.01561   0.01478   1.86552
   A34        1.99326   0.00258   0.00346   0.03333   0.03678   2.03005
   A35        2.23673   0.01201   0.00431   0.24221   0.24652   2.48325
   A36        2.09486   0.00335  -0.00015  -0.00297  -0.00313   2.09172
   A37        2.02094  -0.00207   0.00001  -0.00371  -0.00372   2.01722
   A38        2.16539  -0.00118   0.00000   0.00761   0.00759   2.17298
   A39        1.89429   0.00139   0.00017   0.01512   0.01532   1.90961
   A40        2.14275  -0.00169   0.00087  -0.02593  -0.02503   2.11773
   A41        1.82367   0.00080  -0.00101   0.00376   0.00266   1.82633
   A42        1.81796  -0.00031  -0.00022  -0.00066  -0.00092   1.81704
   A43        1.87086  -0.00048   0.00020   0.00243   0.00256   1.87342
   A44        1.90090   0.00035  -0.00003   0.00827   0.00826   1.90916
   A45        1.93296   0.00007   0.00005   0.01377   0.01381   1.94678
   A46        1.82008   0.00039  -0.00006  -0.00356  -0.00348   1.81660
   A47        1.87244  -0.00079   0.00037  -0.00822  -0.00793   1.86451
   A48        1.92165   0.00074  -0.00032   0.04049   0.04043   1.96208
   A49        1.84716   0.00008  -0.00064   0.00164   0.00083   1.84799
   A50        2.23944  -0.00129   0.00177  -0.03162  -0.02999   2.20945
   A51        1.73586   0.00077  -0.00134   0.00086  -0.00072   1.73514
   A52        1.84215  -0.00009  -0.00007   0.00345   0.00329   1.84545
   A53        1.88740   0.00026  -0.00015  -0.00020  -0.00031   1.88709
   A54        1.90397   0.00001   0.00051  -0.00232  -0.00180   1.90217
   A55        1.97776  -0.00019  -0.00041   0.00003  -0.00034   1.97742
   A56        1.95610   0.00007   0.00026  -0.00030  -0.00003   1.95607
   A57        1.89379  -0.00004  -0.00012  -0.00068  -0.00082   1.89296
   A58        1.84128   0.00006  -0.00005  -0.00125  -0.00132   1.83996
   A59        1.95545  -0.00004  -0.00002  -0.00100  -0.00102   1.95443
   A60        1.91375  -0.00001   0.00003   0.00175   0.00179   1.91554
   A61        1.95779  -0.00007   0.00003  -0.00245  -0.00243   1.95536
   A62        1.91616   0.00001  -0.00006   0.00161   0.00157   1.91772
   A63        1.87942   0.00004   0.00006   0.00143   0.00149   1.88091
   A64        1.75436   0.00017  -0.00010   0.00453   0.00446   1.75881
   A65        1.92195  -0.00004   0.00003  -0.00273  -0.00271   1.91924
   A66        1.97070   0.00003   0.00006  -0.00034  -0.00030   1.97040
   A67        1.94664  -0.00004   0.00012  -0.00191  -0.00183   1.94481
   A68        1.97292  -0.00010  -0.00016   0.00175   0.00161   1.97453
   A69        1.89500  -0.00001   0.00005  -0.00114  -0.00109   1.89391
   A70        2.78073  -0.00242  -0.00078  -0.09051  -0.09244   2.68828
   A71        1.62085   0.00019  -0.00270   0.03459   0.03105   1.65190
   A72        1.56136   0.00101   0.00213  -0.02080  -0.02515   1.53620
   A73        1.63821   0.00083   0.00018  -0.00729  -0.00735   1.63086
   A74        1.63977  -0.00058   0.00072  -0.01485  -0.01994   1.61983
   A75        2.63948  -0.00076   0.00015   0.14902   0.14942   2.78889
   A76        2.15126  -0.00017   0.00132  -0.00172  -0.00433   2.14693
   A77        2.20645  -0.00023  -0.00073  -0.05151  -0.05617   2.15027
   A78        1.88480   0.00033  -0.00043   0.01058   0.00580   1.89060
   A79        1.85628   0.00021  -0.00225  -0.02167  -0.02193   1.83434
   A80        2.22972  -0.00224   0.00965  -0.15008  -0.14257   2.08715
   A81        1.92062   0.00326  -0.01054   0.23025   0.22026   2.14089
   A82        2.76688   0.00066  -0.00802  -0.15763  -0.16565   2.60122
    D1        1.60027   0.00014  -0.00841  -0.31239  -0.32101   1.27926
    D2       -2.65268  -0.00041  -0.00784  -0.29221  -0.30024  -2.95293
    D3       -0.55913   0.00006  -0.00960  -0.30458  -0.31447  -0.87360
    D4       -1.42099  -0.00373  -0.01464  -0.38418  -0.39858  -1.81957
    D5        0.60924  -0.00428  -0.01408  -0.36400  -0.37781   0.23143
    D6        2.70279  -0.00381  -0.01584  -0.37637  -0.39203   2.31076
    D7        0.19582  -0.00250  -0.00524  -0.12680  -0.13277   0.06304
    D8       -3.06452   0.00088   0.00090  -0.05897  -0.05733  -3.12185
    D9        2.91072   0.00400   0.02693  -0.04488  -0.01799   2.89273
   D10       -0.10864  -0.00011   0.02056  -0.11719  -0.09660  -0.20524
   D11        2.06474  -0.00059  -0.00465   0.04375   0.03927   2.10401
   D12       -2.14040   0.00001  -0.00525   0.04012   0.03503  -2.10537
   D13       -0.06531  -0.00021  -0.00587   0.03596   0.03025  -0.03506
   D14       -0.02918  -0.00033  -0.00348   0.02832   0.02484  -0.00434
   D15        2.04886   0.00027  -0.00408   0.02469   0.02060   2.06946
   D16       -2.15923   0.00005  -0.00470   0.02053   0.01581  -2.14341
   D17       -2.06824  -0.00074  -0.00429   0.04542   0.04103  -2.02721
   D18        0.00980  -0.00014  -0.00489   0.04178   0.03679   0.04659
   D19        2.08490  -0.00036  -0.00551   0.03762   0.03200   2.11691
   D20       -2.48234  -0.00259   0.00117  -0.07618  -0.07487  -2.55721
   D21       -0.42333  -0.00413   0.00214  -0.09892  -0.09675  -0.52008
   D22        1.64773  -0.00130  -0.00003  -0.05196  -0.05197   1.59577
   D23       -0.40190   0.00035   0.00422  -0.03209  -0.02781  -0.42971
   D24        1.65710  -0.00119   0.00520  -0.05482  -0.04968   1.60742
   D25       -2.55502   0.00163   0.00303  -0.00786  -0.00490  -2.55992
   D26        1.67954  -0.00111   0.00439  -0.06181  -0.05737   1.62218
   D27       -2.54463  -0.00265   0.00536  -0.08454  -0.07924  -2.62387
   D28       -0.47357   0.00017   0.00319  -0.03758  -0.03446  -0.50803
   D29        0.44032   0.00002   0.00154  -0.01486  -0.01326   0.42706
   D30        2.54260  -0.00007   0.00186  -0.01029  -0.00840   2.53420
   D31       -1.62981   0.00002   0.00129  -0.00591  -0.00460  -1.63441
   D32       -1.60310  -0.00014   0.00215  -0.01111  -0.00893  -1.61203
   D33        0.49917  -0.00023   0.00247  -0.00654  -0.00407   0.49511
   D34        2.60995  -0.00015   0.00190  -0.00217  -0.00027   2.60968
   D35        2.56598   0.00045   0.00228  -0.00851  -0.00619   2.55979
   D36       -1.61493   0.00036   0.00260  -0.00394  -0.00132  -1.61626
   D37        0.49584   0.00045   0.00203   0.00044   0.00247   0.49832
   D38       -0.68105  -0.00018   0.00111  -0.00483  -0.00366  -0.68470
   D39       -2.72910  -0.00045   0.00055   0.00228   0.00286  -2.72624
   D40        1.33803  -0.00038   0.00043  -0.00294  -0.00250   1.33553
   D41       -2.78780   0.00015   0.00083  -0.00686  -0.00599  -2.79379
   D42        1.44733  -0.00012   0.00026   0.00024   0.00052   1.44785
   D43       -0.76873  -0.00005   0.00015  -0.00498  -0.00484  -0.77357
   D44        1.40012  -0.00017   0.00154  -0.01328  -0.01169   1.38843
   D45       -0.64793  -0.00044   0.00097  -0.00617  -0.00518  -0.65311
   D46       -2.86399  -0.00037   0.00086  -0.01139  -0.01054  -2.87453
   D47        0.67832   0.00039  -0.00339   0.02375   0.02039   0.69871
   D48       -1.43017  -0.00146   0.00031  -0.01659  -0.01624  -1.44640
   D49        2.81771  -0.00080  -0.00068  -0.00553  -0.00633   2.81138
   D50        2.81113   0.00070  -0.00313   0.01591   0.01283   2.82395
   D51        0.70263  -0.00115   0.00057  -0.02443  -0.02380   0.67884
   D52       -1.33267  -0.00049  -0.00042  -0.01336  -0.01389  -1.34656
   D53       -1.39245   0.00055  -0.00378   0.01833   0.01461  -1.37784
   D54        2.78225  -0.00130  -0.00008  -0.02201  -0.02201   2.76023
   D55        0.74694  -0.00064  -0.00107  -0.01095  -0.01211   0.73483
   D56       -2.03926   0.00014  -0.00206  -0.00417  -0.00548  -2.04474
   D57        0.01047   0.00010  -0.00228  -0.00629  -0.00883   0.00164
   D58        2.11911  -0.00150  -0.00163  -0.02864  -0.03076   2.08835
   D59       -2.92130  -0.00128  -0.00328  -0.13352  -0.13797  -3.05927
   D60        1.46138  -0.00199   0.00414  -0.12231  -0.11754   1.34384
   D61       -1.17949  -0.00132   0.00401  -0.27257  -0.26802  -1.44751
   D62        0.53945  -0.00113   0.00197  -0.00931  -0.00725   0.53220
   D63        2.66026  -0.00156   0.00251  -0.01615  -0.01373   2.64654
   D64       -1.45230  -0.00157   0.00216  -0.02045  -0.01826  -1.47056
   D65       -2.66721   0.00036   0.00002   0.00632   0.00641  -2.66080
   D66       -0.54639  -0.00007   0.00056  -0.00053  -0.00007  -0.54646
   D67        1.62423  -0.00008   0.00021  -0.00482  -0.00461   1.61962
   D68       -3.06292  -0.00097   0.00103  -0.00726  -0.00626  -3.06919
   D69        0.01066   0.00077  -0.00102   0.00861   0.00763   0.01830
   D70        3.05742  -0.00164   0.00136  -0.02310  -0.02187   3.03555
   D71        1.10322  -0.00159   0.00196  -0.02009  -0.01816   1.08506
   D72       -0.76925  -0.00242   0.00346  -0.03493  -0.03134  -0.80060
   D73        0.74786  -0.00024   0.00032  -0.00035  -0.00012   0.74774
   D74       -1.20635  -0.00019   0.00092   0.00267   0.00359  -1.20276
   D75       -3.07882  -0.00102   0.00242  -0.01218  -0.00959  -3.08841
   D76       -1.26522  -0.00029   0.00037  -0.01043  -0.01014  -1.27536
   D77        3.06376  -0.00024   0.00096  -0.00741  -0.00643   3.05733
   D78        1.19129  -0.00107   0.00247  -0.02225  -0.01961   1.17168
   D79       -2.91531  -0.00007  -0.00126   0.00266   0.00141  -2.91391
   D80       -0.86020  -0.00004  -0.00116   0.00170   0.00050  -0.85970
   D81        1.26115  -0.00006  -0.00104  -0.00197  -0.00305   1.25811
   D82       -0.75936   0.00036  -0.00059   0.00423   0.00374  -0.75562
   D83        1.29575   0.00038  -0.00049   0.00327   0.00284   1.29859
   D84       -2.86608   0.00036  -0.00037  -0.00041  -0.00071  -2.86679
   D85        1.23246  -0.00019  -0.00048   0.01023   0.00980   1.24226
   D86       -2.99562  -0.00017  -0.00038   0.00927   0.00890  -2.98672
   D87       -0.87426  -0.00019  -0.00026   0.00560   0.00535  -0.86891
   D88       -0.41743  -0.00006   0.00003  -0.00798  -0.00790  -0.42533
   D89       -2.53918   0.00008   0.00062  -0.00982  -0.00917  -2.54835
   D90        1.68751  -0.00003   0.00057  -0.00760  -0.00702   1.68049
   D91        1.55493  -0.00075   0.00016  -0.01796  -0.01782   1.53711
   D92       -0.56682  -0.00061   0.00076  -0.01980  -0.01909  -0.58591
   D93       -2.62331  -0.00071   0.00070  -0.01759  -0.01694  -2.64025
   D94       -2.69993  -0.00045  -0.00122  -0.03734  -0.03850  -2.73842
   D95        1.46151  -0.00031  -0.00063  -0.03918  -0.03977   1.42174
   D96       -0.59499  -0.00042  -0.00068  -0.03696  -0.03762  -0.63261
   D97        0.76513  -0.00111   0.00897  -0.05281  -0.04317   0.72196
   D98        2.66264  -0.00054   0.00101  -0.05756  -0.05599   2.60665
   D99       -0.96257  -0.00126   0.00144   0.09127   0.09206  -0.87051
   D100       3.00973  -0.00090   0.01044  -0.04079  -0.03006   2.97967
   D101      -1.37595  -0.00033   0.00248  -0.04554  -0.04287  -1.41882
   D102       1.28203  -0.00105   0.00291   0.10329   0.10517   1.38720
   D103      -1.19729  -0.00083   0.00928  -0.05745  -0.04771  -1.24499
   D104       0.70022  -0.00026   0.00132  -0.06220  -0.06052   0.63970
   D105      -2.92499  -0.00098   0.00174   0.08662   0.08752  -2.83747
   D106      -0.05490   0.00007  -0.00041   0.01117   0.01073  -0.04417
   D107      -2.18993   0.00014  -0.00040   0.01558   0.01516  -2.17477
   D108       2.00749   0.00011  -0.00049   0.01326   0.01275   2.02024
   D109       2.00726   0.00022  -0.00085   0.01314   0.01227   2.01953
   D110      -0.12777   0.00029  -0.00085   0.01755   0.01670  -0.11107
   D111      -2.21353   0.00027  -0.00093   0.01523   0.01429  -2.19924
   D112      -2.12540   0.00008  -0.00113   0.01202   0.01089  -2.11451
   D113       2.02276   0.00014  -0.00112   0.01643   0.01532   2.03808
   D114      -0.06301   0.00012  -0.00120   0.01410   0.01291  -0.05010
   D115       0.48532  -0.00018   0.00062  -0.00963  -0.00903   0.47629
   D116      -1.55154  -0.00021   0.00059  -0.00814  -0.00755  -1.55909
   D117       2.59045  -0.00009   0.00055  -0.00648  -0.00592   2.58453
   D118       2.61884  -0.00023   0.00058  -0.01311  -0.01255   2.60629
   D119       0.58198  -0.00026   0.00055  -0.01162  -0.01108   0.57091
   D120      -1.55922  -0.00014   0.00051  -0.00996  -0.00944  -1.56866
   D121      -1.57546  -0.00021   0.00063  -0.01181  -0.01120  -1.58666
   D122       2.67087  -0.00024   0.00060  -0.01032  -0.00972   2.66115
   D123       0.52967  -0.00012   0.00057  -0.00866  -0.00808   0.52158
   D124       2.02268   0.00131  -0.00063  -0.01254  -0.01300   2.00968
   D125      -0.77933   0.00151  -0.00122   0.15862   0.15652  -0.62281
   D126      -1.47516  -0.00106  -0.00079  -0.11035  -0.11023  -1.58539
   D127       2.00601  -0.00086  -0.00138   0.06081   0.05929   2.06530
   D128       0.36501  -0.00082   0.00108  -0.06881  -0.06724   0.29777
   D129      -2.43700  -0.00061   0.00049   0.10235   0.10228  -2.33472
   D130      -2.47560  -0.00008  -0.00224   0.01767   0.00948  -2.46612
   D131      -1.81540   0.00123  -0.00329   0.22121   0.21261  -1.60279
   D132       2.17395  -0.00092   0.00462   0.12220   0.13213   2.30609
         Item               Value     Threshold  Converged?
 Maximum Force            0.012012     0.000450     NO 
 RMS     Force            0.001669     0.000300     NO 
 Maximum Displacement     2.785142     0.001800     NO 
 RMS     Displacement     0.559001     0.001200     NO 
 Predicted change in Energy=-1.473777D-02
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 18:30:27 2022, MaxMem=  1073741824 cpu:        43.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.276657   -1.510234   -0.211350
      2          6           0        3.577255   -0.786704    0.014699
      3          6           0        4.166049   -0.191468   -1.300540
      4          6           0        4.262489    1.314743   -1.043872
      5          6           0        4.348847    1.431941    0.464426
      6          7           0        3.384820    0.376490    0.916865
      7          8           0        2.292589   -2.670582   -0.800122
      8          8           0        1.229961   -0.987726    0.114972
      9          1           0        5.127908    1.750409   -1.528132
     10          1           0        3.375071    1.824122   -1.402184
     11          1           0        5.145039   -0.624568   -1.460354
     12          1           0        3.555529   -0.429382   -2.164701
     13          1           0        4.026435    2.380219    0.868590
     14          1           0        5.330670    1.178765    0.847024
     15          1           0        4.296519   -1.450173    0.479779
     16          1           0        3.160927   -3.029200   -1.013774
     17          6           0       -1.707074    1.637298    0.739816
     18          6           0       -2.792845    0.944267   -0.026210
     19          8           0       -0.622400    1.094649    0.882376
     20          8           0       -1.992825    2.831240    1.160962
     21          1           0       -1.235159    3.246566    1.588454
     22          7           0       -2.647529   -0.515767    0.129317
     23          6           0       -3.857600   -1.074756   -0.542157
     24          1           0       -2.759473   -0.718420    1.116558
     25          6           0       -4.918410    0.050522   -0.499846
     26          1           0       -4.157755   -1.966231   -0.007253
     27          1           0       -3.600182   -1.354031   -1.557540
     28          6           0       -4.259627    1.204269    0.271875
     29          1           0       -5.839343   -0.277611   -0.032480
     30          1           0       -5.154889    0.369604   -1.509403
     31          1           0       -4.441330    1.122251    1.339903
     32          1           0       -4.590158    2.181007   -0.059163
     33          1           0       -2.588180    1.181702   -1.070092
     34         29           0       -0.741342   -1.130458   -0.119873
     35         17           0       -0.970203   -2.862542    1.305702
     36          8           0       -0.535803   -0.111652   -1.868209
     37          8           0        1.486232    2.180689    0.526745
     38          1           0       -0.732229   -0.496802   -2.722636
     39          1           0        0.103646    0.590400   -1.994167
     40          1           0        1.285111    2.804957    1.221362
     41          1           0        0.680193    2.131927   -0.010263
     42          1           0        2.438679    0.821666    0.872807
     43          1           0        3.538699    0.107706    1.880498
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.505373   0.000000
     3  C    2.548584   1.559114   0.000000
     4  C    3.552058   2.450754   1.530964   0.000000
     5  C    3.661562   2.391650   2.404990   1.515307   0.000000
     6  N    2.461833   1.484572   2.418632   2.344165   1.499341
     7  O    1.301274   2.421424   3.147424   4.452273   4.760039
     8  O    1.214525   2.358018   3.355341   3.980013   3.962872
     9  H    4.527178   3.349895   2.178958   1.083173   2.163018
    10  H    3.707092   2.977389   2.167621   1.084142   2.141560
    11  H    3.251465   2.158706   1.082375   2.171009   2.927102
    12  H    2.572807   2.208604   1.084487   2.190439   3.317557
    13  H    4.400410   3.310633   3.367223   2.201924   1.080060
    14  H    4.204506   2.762300   2.801056   2.176003   1.083723
    15  H    2.135675   1.083435   2.184238   3.157124   2.882629
    16  H    1.932118   2.501974   3.024108   4.481539   4.847474
    17  C    5.165441   5.858815   6.480819   6.238691   6.065657
    18  C    5.635486   6.601220   7.165195   7.137971   7.175118
    19  O    4.047985   4.682890   5.417423   5.255570   5.000175
    20  O    6.241804   6.740121   7.288861   6.803676   6.531463
    21  H    6.180557   6.473276   7.024202   6.394155   5.978079
    22  N    5.035139   6.231732   6.969542   7.243997   7.270154
    23  C    6.158586   7.461241   8.107668   8.479225   8.639590
    24  H    5.268103   6.432175   7.354107   7.622936   7.455035
    25  C    7.368051   8.552311   9.122887   9.283487   9.419140
    26  H    6.453778   7.824458   8.608606   9.096147   9.172368
    27  H    6.031075   7.369491   7.856968   8.319123   8.662393
    28  C    7.094014   8.089921   8.684042   8.623796   8.613637
    29  H    8.211018   9.430468  10.085796  10.276455  10.342568
    30  H    7.774742   8.939254   9.340145   9.476129   9.764506
    31  H    7.380225   8.348532   9.098614   9.026400   8.839094
    32  H    7.797536   8.690190   9.156463   8.949270   8.985603
    33  H    5.625887   6.562315   6.896254   6.852011   7.109129
    34  Cu   3.043176   4.334346   5.134021   5.645450   5.728640
    35  Cl   3.830442   5.162864   6.348876   7.095863   6.887861
    36  O    3.551217   4.573650   4.736668   5.073237   5.628825
    37  O    3.846097   3.666059   4.018398   3.305193   2.959573
    38  H    4.048085   5.113579   5.109668   5.571997   6.300377
    39  H    3.508999   4.242394   4.194705   4.327090   4.977409
    40  H    4.653676   4.428317   4.861930   4.027009   3.441600
    41  H    3.981767   4.112419   4.383397   3.816933   3.764881
    42  H    2.576704   2.149316   2.955281   2.691294   2.046449
    43  H    2.930240   2.069460   3.256084   3.245420   2.101237
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.664104   0.000000
     8  O    2.673488   2.190565   0.000000
     9  H    3.302123   5.302282   5.038965   0.000000
    10  H    2.733811   4.662254   3.848344   1.758901   0.000000
    11  H    3.122764   3.571911   4.235725   2.376006   3.021962
    12  H    3.189768   2.912056   3.304076   2.762080   2.385850
    13  H    2.104502   5.594766   4.441988   2.711859   2.426919
    14  H    2.105909   5.173055   4.695253   2.451379   3.049556
    15  H    2.087807   2.672691   3.122614   3.868674   3.887397
    16  H    3.921253   0.963466   3.028252   5.194058   4.873547
    17  C    5.248654   6.076721   3.988403   7.202317   5.518267
    18  C    6.274975   6.287107   4.464919   8.102097   6.380489
    19  O    4.071211   5.050240   2.890751   6.269499   4.661665
    20  O    5.916456   7.244354   5.105385   7.687930   6.033102
    21  H    5.480198   7.291292   5.116366   7.241562   5.676398
    22  N    6.148625   5.469173   3.906134   8.266808   6.640203
    23  C    7.529110   6.359090   5.130562   9.470642   7.839303
    24  H    6.244281   5.745253   4.122049   8.677574   7.102198
    25  C    8.429529   7.713176   6.265655  10.240874   8.528875
    26  H    7.951904   6.536948   5.477217  10.116819   8.547286
    27  H    7.609707   6.085371   5.124623   9.263799   7.666744
    28  C    7.716139   7.687339   5.913124   9.574137   7.840619
    29  H    9.295929   8.511399   7.106411  11.253019   9.549807
    30  H    8.877694   8.075317   6.726608  10.375110   8.653748
    31  H    7.872976   8.019411   6.173816  10.009522   8.313110
    32  H    8.234634   8.453351   6.629101   9.837891   8.085540
    33  H    6.346109   6.223736   4.548516   7.750564   6.006943
    34  Cu   4.513417   3.469793   1.990368   6.688101   5.226732
    35  Cl   5.441393   3.888079   3.126259   8.154563   6.941101
    36  O    4.833860   3.960901   2.796146   5.971645   4.388546
    37  O    2.648011   5.093684   3.205321   4.203507   2.723164
    38  H    5.564054   4.191766   3.484711   6.388897   4.899000
    39  H    4.391579   4.105023   2.864879   5.177453   3.546088
    40  H    3.224740   5.923085   3.951150   4.841372   3.494705
    41  H    3.355016   5.127162   3.170199   4.715045   3.048697
    42  H    1.046568   3.875026   2.304173   3.722771   2.656564
    43  H    1.012183   4.056772   3.106015   4.104000   3.707946
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.749498   0.000000
    13  H    3.962827   4.161306   0.000000
    14  H    2.934359   3.848085   1.773411   0.000000
    15  H    2.272823   2.929906   3.859536   2.848799   0.000000
    16  H    3.149347   2.870435   5.792600   5.086976   2.452263
    17  C    7.543754   6.356286   5.782874   7.053481   6.755977
    18  C    8.217543   6.838268   7.026037   8.173679   7.499896
    19  O    6.458130   5.390959   4.823333   5.953770   5.552834
    20  O    8.352425   7.244027   6.043210   7.514174   7.638740
    21  H    8.061503   7.109815   5.380811   6.923556   7.340843
    22  N    7.953804   6.614221   7.312664   8.187686   7.015393
    23  C    9.060533   7.616012   8.722675   9.562034   8.226478
    24  H    8.314480   7.122461   7.464020   8.313987   7.122357
    25  C   10.131699   8.649260   9.344001  10.398589   9.387581
    26  H    9.510706   8.155443   9.308044  10.032498   8.484001
    27  H    8.776129   7.240706   8.831535   9.589427   8.155844
    28  C    9.736169   8.347597   8.390336   9.607562   8.960855
    29  H   11.082231   9.634990  10.257171  11.298839  10.216311
    30  H   10.347913   8.771498   9.695057  10.777497   9.828405
    31  H   10.138604   8.867896   8.573661   9.784586   9.149163
    32  H   10.227837   8.809066   8.668684  10.012417   9.615038
    33  H    7.950949   6.445070   6.996289   8.147609   7.531796
    34  Cu   6.058242   4.809983   6.002800   6.567856   5.083488
    35  Cl   7.075010   6.200501   7.255618   7.499570   5.515007
    36  O    5.718512   4.114347   5.874819   6.591902   5.536788
    37  O    5.020448   4.282329   2.570856   3.985742   4.591631
    38  H    6.012649   4.324431   6.619595   7.232478   6.037605
    39  H    5.213131   3.603406   5.175625   5.978321   5.278686
    40  H    5.818272   5.203957   2.796374   4.376206   5.265421
    41  H    5.443884   4.412421   3.468625   4.823940   5.113647
    42  H    3.854817   3.469716   2.224876   2.914069   2.960961
    43  H    3.778603   4.080733   2.534987   2.329463   2.227845
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.967691   0.000000
    18  C    7.225727   1.498661   0.000000
    19  O    5.908899   1.221191   2.357747   0.000000
    20  O    8.101568   1.297889   2.368560   2.229668   0.000000
    21  H    8.092120   1.879530   3.214670   2.346224   0.964003
    22  N    6.431343   2.427520   1.475467   2.694751   3.563058
    23  C    7.300822   3.690996   2.340162   4.147545   4.651323
    24  H    6.702922   2.607467   2.017810   2.812320   3.631777
    25  C    8.661669   3.790422   2.353962   4.632110   4.364599
    26  H    7.463652   4.421467   3.214706   4.760164   5.391417
    27  H    6.986736   4.220160   2.877315   4.562501   5.243124
    28  C    8.639432   2.630971   1.519179   3.689735   2.928464
    29  H    9.462508   4.619412   3.282404   5.471431   5.087727
    30  H    8.997240   4.307373   2.847692   5.175882   4.815512
    31  H    8.976005   2.846320   2.148359   3.846338   2.991294
    32  H    9.388124   3.040750   2.181959   4.220162   2.942388
    33  H    7.126508   2.063900   1.089933   2.772003   2.837786
    34  Cu   4.430800   3.054861   2.919232   2.443307   4.347620
    35  Cl   4.740673   4.594754   4.425811   3.994939   5.786697
    36  O    4.786226   3.351492   3.098736   3.004726   4.467595
    37  O    5.685134   3.246209   4.488318   2.398392   3.595732
    38  H    4.948728   4.182497   3.686941   3.942194   5.267571
    39  H    4.838351   3.442291   3.519622   3.009304   4.401295
    40  H    6.523183   3.247843   4.652776   2.584311   3.278597
    41  H    5.813631   2.550749   3.670530   1.889312   3.000973
    42  H    4.348563   4.227317   5.309624   3.073242   4.874387
    43  H    4.284823   5.582020   6.665120   4.391475   6.207506
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.275396   0.000000
    23  C    5.485483   1.492520   0.000000
    24  H    4.274030   1.014023   2.020938   0.000000
    25  C    5.304906   2.423516   1.547049   2.804469   0.000000
    26  H    6.185556   2.098400   1.082101   2.185218   2.211004
    27  H    6.054429   2.110859   1.084095   2.874299   2.197547
    28  C    3.879660   2.361716   2.453208   2.580830   1.536451
    29  H    6.020445   3.204774   2.196023   3.316655   1.083614
    30  H    5.765233   3.123482   2.169032   3.717187   1.084868
    31  H    3.854092   2.714101   2.951225   2.503317   2.181945
    32  H    3.886653   3.328952   3.371931   3.624970   2.200209
    33  H    3.627974   2.079304   2.642299   2.901938   2.652305
    34  Cu   4.724465   2.018289   3.145232   2.402371   4.357406
    35  Cl   6.121385   3.115230   3.866241   2.799021   5.228220
    36  O    4.869830   2.934759   3.704095   3.771169   4.594123
    37  O    3.109548   4.951444   6.347992   5.174816   6.827220
    38  H    5.731600   3.435458   3.854408   4.347211   4.771213
    39  H    4.656478   3.647157   4.535697   4.425728   5.267401
    40  H    2.584867   5.261694   6.679045   5.365056   7.002367
    41  H    2.732562   4.254821   5.581872   4.607115   5.993021
    42  H    4.459751   5.311405   6.726193   5.426976   7.523670
    43  H    5.720791   6.459472   7.872275   6.397895   8.785898
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757574   0.000000
    28  C    3.184394   3.213492   0.000000
    29  H    2.383236   2.915190   2.187260   0.000000
    30  H    2.950738   2.321712   2.161275   1.751760   0.000000
    31  H    3.381415   3.903163   1.086475   2.407798   3.032192
    32  H    4.170042   3.965058   1.082984   2.757894   2.388158
    33  H    3.674599   2.773391   2.143623   3.711643   2.727727
    34  Cu   3.518960   3.207778   4.240606   5.169584   4.864193
    35  Cl   3.561981   4.170198   5.331797   5.672841   5.990257
    36  O    4.474502   3.321211   4.492046   5.614712   4.657930
    37  O    7.024008   6.535296   5.833802   7.747259   7.178469
    38  H    4.611590   3.212078   4.929836   5.776470   4.667175
    39  H    5.351984   4.205924   4.954789   6.318289   5.285446
    40  H    7.341561   6.991821   5.848747   7.863345   7.406863
    41  H    6.340399   5.733026   5.034081   6.950592   6.277053
    42  H    7.215249   6.863534   6.736083   8.399620   7.971296
    43  H    8.191473   8.057320   8.037662   9.578916   9.334800
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.760824   0.000000
    33  H    3.040687   2.455301   0.000000
    34  Cu   4.571165   5.077683   3.108024   0.000000
    35  Cl   5.284739   6.356439   4.961669   2.254941   0.000000
    36  O    5.202658   4.996672   2.553823   2.033935   4.222536
    37  O    6.075978   6.104572   4.488730   4.042758   5.663481
    38  H    5.734369   5.398923   2.998806   2.678802   4.677698
    39  H    5.661775   5.320345   2.906799   2.681107   4.895415
    40  H    5.969730   6.045481   4.784151   4.625247   6.100336
    41  H    5.391883   5.270807   3.564889   3.560327   5.422204
    42  H    6.902395   7.219483   5.401278   3.861183   5.037982
    43  H    8.062407   8.610411   6.884628   4.883983   5.429822
                   36         37         38         39         40
    36  O    0.000000
    37  O    3.883202   0.000000
    38  H    0.957585   4.759097   0.000000
    39  H    0.957933   3.285660   1.552856   0.000000
    40  H    4.622530   0.955329   5.525069   4.079184   0.000000
    41  H    3.156621   0.969770   4.032632   2.577710   1.528331
    42  H    4.151120   1.695245   4.971944   3.704781   2.320701
    43  H    5.540983   3.215980   6.308336   5.200540   3.576071
                   41         42         43
    41  H    0.000000
    42  H    2.364079   0.000000
    43  H    3.980390   1.653851   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.63D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.302494   -1.349090    0.023819
      2          6           0       -3.594372   -0.610057   -0.202078
      3          6           0       -4.248172   -0.129359    1.129205
      4          6           0       -4.339671    1.393144    0.997052
      5          6           0       -4.354544    1.638146   -0.498244
      6          7           0       -3.364843    0.625826   -0.991928
      7          8           0       -2.340786   -2.555329    0.510476
      8          8           0       -1.244007   -0.799830   -0.206375
      9          1           0       -5.229344    1.785303    1.474499
     10          1           0       -3.472879    1.870950    1.439474
     11          1           0       -5.231527   -0.575314    1.204525
     12          1           0       -3.678414   -0.439403    1.998319
     13          1           0       -4.017888    2.617641   -0.804485
     14          1           0       -5.315736    1.417601   -0.947605
     15          1           0       -4.287352   -1.232169   -0.755781
     16          1           0       -3.216553   -2.931558    0.651010
     17          6           0        1.706535    1.871323   -0.464453
     18          6           0        2.757921    1.116563    0.291134
     19          8           0        0.632584    1.341848   -0.704437
     20          8           0        2.006172    3.097004   -0.768491
     21          1           0        1.267730    3.546546   -1.195008
     22          7           0        2.627382   -0.325071    0.005384
     23          6           0        3.806775   -0.938127    0.684216
     24          1           0        2.787297   -0.442916   -0.988992
     25          6           0        4.862842    0.187572    0.788547
     26          1           0        4.136495   -1.780614    0.090547
     27          1           0        3.502583   -1.302981    1.658696
     28          6           0        4.235956    1.402224    0.086895
     29          1           0        5.806630   -0.098835    0.339707
     30          1           0        5.049310    0.419819    1.831729
     31          1           0        4.468812    1.411509   -0.974293
     32          1           0        4.545504    2.347542    0.515156
     33          1           0        2.502517    1.264167    1.340389
     34         29           0        0.714526   -0.960348    0.109767
     35         17           0        1.019668   -2.564694   -1.445135
     36          8           0        0.420791   -0.094132    1.926435
     37          8           0       -1.495936    2.391910   -0.359393
     38          1           0        0.578121   -0.550401    2.753498
     39          1           0       -0.227389    0.594118    2.080748
     40          1           0       -1.264979    3.073173   -0.988036
     41          1           0       -0.716207    2.298328    0.209569
     42          1           0       -2.424085    1.066443   -0.864899
     43          1           0       -3.471245    0.439857   -1.981174
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4259730      0.1795713      0.1451961
 Leave Link  202 at Thu Jul  7 18:30:27 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2561.0008055893 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    2966
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.54D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     189
 GePol: Fraction of low-weight points (<1% of avg)   =       6.37%
 GePol: Cavity surface area                          =    391.384 Ang**2
 GePol: Cavity volume                                =    427.807 Ang**3
 Leave Link  301 at Thu Jul  7 18:30:28 2022, MaxMem=  1073741824 cpu:         7.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.46D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  3.34D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 18:30:31 2022, MaxMem=  1073741824 cpu:        21.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 18:30:31 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999745   -0.003948    0.021987    0.003379 Ang=  -2.59 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7536 S= 0.5018
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.14051001951    
 Leave Link  401 at Thu Jul  7 18:30:39 2022, MaxMem=  1073741824 cpu:        97.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    26391468.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.99D-15 for   2960.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.53D-15 for   2273    428.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   2960.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.23D-12 for   2478   2468.
 E= -3054.77310428818    
 DIIS: error= 9.73D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3054.77310428818     IErMin= 1 ErrMin= 9.73D-02
 ErrMax= 9.73D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.54D+00 BMatP= 7.54D+00
 IDIUse=3 WtCom= 2.74D-02 WtEn= 9.73D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.73D-02 MaxDP=1.74D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.70D-02    CP:  1.06D+00
 E= -3053.71741313282     Delta-E=        1.055691155359 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.20D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3054.77310428818     IErMin= 2 ErrMin= 5.20D-02
 ErrMax= 5.20D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+01 BMatP= 7.54D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D+00 0.328D+00
 Coeff:      0.672D+00 0.328D+00
 Gap=     0.529 Goal=   None    Shift=    0.000
 Gap=     0.457 Goal=   None    Shift=    0.000
 RMSDP=1.55D-01 MaxDP=2.77D+01 DE= 1.06D+00 OVMax= 4.03D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.03D-02    CP:  1.52D+00  2.01D-01
 E= -3054.83651534672     Delta-E=       -1.119102213903 Rises=F Damp=F
 DIIS: error= 3.44D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3054.83651534672     IErMin= 3 ErrMin= 3.44D-02
 ErrMax= 3.44D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.65D+00 BMatP= 7.54D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.975D-01 0.350D+00 0.553D+00
 Coeff:      0.975D-01 0.350D+00 0.553D+00
 Gap=     0.367 Goal=   None    Shift=    0.000
 Gap=     0.207 Goal=   None    Shift=    0.000
 RMSDP=8.17D-02 MaxDP=1.88D+01 DE=-1.12D+00 OVMax= 3.39D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.57D-02    CP:  8.31D-01  1.78D-01  2.44D-01
 E= -3055.52028301580     Delta-E=       -0.683767669082 Rises=F Damp=F
 DIIS: error= 4.43D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.52028301580     IErMin= 4 ErrMin= 4.43D-03
 ErrMax= 4.43D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-01 BMatP= 6.65D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-02 0.382D-01 0.128D+00 0.831D+00
 Coeff:      0.243D-02 0.382D-01 0.128D+00 0.831D+00
 Gap=     0.346 Goal=   None    Shift=    0.000
 Gap=     0.264 Goal=   None    Shift=    0.000
 RMSDP=5.69D-03 MaxDP=1.53D+00 DE=-6.84D-01 OVMax= 2.85D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.57D-03    CP:  8.09D-01  1.31D-01  2.58D-01  1.13D+00
 E= -3055.53459115643     Delta-E=       -0.014308140624 Rises=F Damp=F
 DIIS: error= 1.86D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.53459115643     IErMin= 5 ErrMin= 1.86D-03
 ErrMax= 1.86D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-02 BMatP= 1.37D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.296D-02-0.142D-01 0.274D-01 0.381D+00 0.608D+00
 Coeff:     -0.296D-02-0.142D-01 0.274D-01 0.381D+00 0.608D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.280 Goal=   None    Shift=    0.000
 RMSDP=1.93D-03 MaxDP=4.59D-01 DE=-1.43D-02 OVMax= 3.44D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.09D-03    CP:  8.23D-01  1.32D-01  2.57D-01  1.16D+00  9.30D-01
 E= -3055.54327161364     Delta-E=       -0.008680457209 Rises=F Damp=F
 DIIS: error= 1.04D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.54327161364     IErMin= 6 ErrMin= 1.04D-03
 ErrMax= 1.04D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.16D-03 BMatP= 4.43D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.905D-03-0.926D-02 0.170D-01 0.437D-01 0.209D+00 0.741D+00
 Coeff:     -0.905D-03-0.926D-02 0.170D-01 0.437D-01 0.209D+00 0.741D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=2.42D-03 MaxDP=4.23D-01 DE=-8.68D-03 OVMax= 1.60D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  5.67D-04    CP:  8.41D-01  1.24D-01  2.85D-01  1.15D+00  9.67D-01
                    CP:  1.24D+00
 E= -3055.54469797475     Delta-E=       -0.001426361111 Rises=F Damp=F
 DIIS: error= 5.32D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.54469797475     IErMin= 7 ErrMin= 5.32D-04
 ErrMax= 5.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.93D-03 BMatP= 8.16D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.151D-03-0.205D-02 0.745D-02-0.904D-01-0.600D-01 0.250D+00
 Coeff-Com:  0.895D+00
 Coeff:      0.151D-03-0.205D-02 0.745D-02-0.904D-01-0.600D-01 0.250D+00
 Coeff:      0.895D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.58D-03 MaxDP=2.98D-01 DE=-1.43D-03 OVMax= 1.81D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.14D-04    CP:  8.51D-01  1.23D-01  3.05D-01  1.13D+00  9.50D-01
                    CP:  1.38D+00  1.72D+00
 E= -3055.54526612808     Delta-E=       -0.000568153334 Rises=F Damp=F
 DIIS: error= 2.03D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.54526612808     IErMin= 8 ErrMin= 2.03D-04
 ErrMax= 2.03D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-04 BMatP= 1.93D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-03 0.920D-03 0.394D-03-0.351D-01-0.580D-01-0.142D+00
 Coeff-Com:  0.327D+00 0.907D+00
 Coeff:      0.216D-03 0.920D-03 0.394D-03-0.351D-01-0.580D-01-0.142D+00
 Coeff:      0.327D+00 0.907D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.26D-04 MaxDP=1.93D-01 DE=-5.68D-04 OVMax= 1.12D-02

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.37D-04    CP:  8.54D-01  1.26D-01  3.14D-01  1.11D+00  8.98D-01
                    CP:  1.38D+00  2.16D+00  1.85D+00
 E= -3055.54539680037     Delta-E=       -0.000130672292 Rises=F Damp=F
 DIIS: error= 8.47D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.54539680037     IErMin= 9 ErrMin= 8.47D-05
 ErrMax= 8.47D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.77D-05 BMatP= 2.55D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.937D-04 0.587D-03-0.537D-03 0.312D-02-0.705D-02-0.939D-01
 Coeff-Com: -0.242D-01 0.341D+00 0.781D+00
 Coeff:      0.937D-04 0.587D-03-0.537D-03 0.312D-02-0.705D-02-0.939D-01
 Coeff:     -0.242D-01 0.341D+00 0.781D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.89D-04 MaxDP=9.38D-02 DE=-1.31D-04 OVMax= 3.46D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  4.80D-05    CP:  8.53D-01  1.28D-01  3.16D-01  1.10D+00  8.60D-01
                    CP:  1.32D+00  2.31D+00  2.29D+00  1.59D+00
 E= -3055.54541847934     Delta-E=       -0.000021678966 Rises=F Damp=F
 DIIS: error= 7.39D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.54541847934     IErMin=10 ErrMin= 7.39D-05
 ErrMax= 7.39D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.00D-06 BMatP= 3.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-04-0.626D-04 0.121D-03 0.628D-02 0.942D-02 0.729D-02
 Coeff-Com: -0.653D-01-0.111D+00 0.147D+00 0.101D+01
 Coeff:     -0.185D-04-0.626D-04 0.121D-03 0.628D-02 0.942D-02 0.729D-02
 Coeff:     -0.653D-01-0.111D+00 0.147D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.64D-04 MaxDP=5.83D-02 DE=-2.17D-05 OVMax= 1.50D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.95D-05    CP:  8.53D-01  1.30D-01  3.17D-01  1.09D+00  8.33D-01
                    CP:  1.27D+00  2.40D+00  2.60D+00  1.96D+00  1.37D+00
 E= -3055.54542686925     Delta-E=       -0.000008389907 Rises=F Damp=F
 DIIS: error= 6.31D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.54542686925     IErMin=11 ErrMin= 6.31D-05
 ErrMax= 6.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.27D-06 BMatP= 8.00D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-04-0.129D-03 0.222D-03 0.113D-02 0.393D-02 0.175D-01
 Coeff-Com: -0.189D-01-0.925D-01-0.922D-01 0.308D+00 0.873D+00
 Coeff:     -0.247D-04-0.129D-03 0.222D-03 0.113D-02 0.393D-02 0.175D-01
 Coeff:     -0.189D-01-0.925D-01-0.922D-01 0.308D+00 0.873D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.47D-05 MaxDP=2.45D-02 DE=-8.39D-06 OVMax= 1.22D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.90D-06    CP:  8.53D-01  1.30D-01  3.18D-01  1.08D+00  8.23D-01
                    CP:  1.26D+00  2.44D+00  2.69D+00  2.08D+00  1.51D+00
                    CP:  1.43D+00
 E= -3055.54543120961     Delta-E=       -0.000004340363 Rises=F Damp=F
 DIIS: error= 5.74D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.54543120961     IErMin=12 ErrMin= 5.74D-05
 ErrMax= 5.74D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-06 BMatP= 3.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.633D-06 0.768D-05-0.281D-04-0.237D-02-0.334D-02 0.356D-03
 Coeff-Com:  0.219D-01 0.290D-01-0.784D-01-0.336D+00 0.170D+00 0.120D+01
 Coeff:     -0.633D-06 0.768D-05-0.281D-04-0.237D-02-0.334D-02 0.356D-03
 Coeff:      0.219D-01 0.290D-01-0.784D-01-0.336D+00 0.170D+00 0.120D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=9.81D-03 DE=-4.34D-06 OVMax= 1.60D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  8.17D-06    CP:  8.53D-01  1.30D-01  3.18D-01  1.08D+00  8.21D-01
                    CP:  1.26D+00  2.45D+00  2.72D+00  2.10D+00  1.55D+00
                    CP:  1.82D+00  1.96D+00
 E= -3055.54543576965     Delta-E=       -0.000004560045 Rises=F Damp=F
 DIIS: error= 4.72D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.54543576965     IErMin=13 ErrMin= 4.72D-05
 ErrMax= 4.72D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-06 BMatP= 1.85D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.147D-04 0.101D-03-0.305D-03-0.170D-02-0.448D-02-0.110D-01
 Coeff-Com:  0.274D-01 0.829D-01 0.340D-01-0.390D+00-0.640D+00 0.477D+00
 Coeff-Com:  0.143D+01
 Coeff:      0.147D-04 0.101D-03-0.305D-03-0.170D-02-0.448D-02-0.110D-01
 Coeff:      0.274D-01 0.829D-01 0.340D-01-0.390D+00-0.640D+00 0.477D+00
 Coeff:      0.143D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.94D-05 MaxDP=8.06D-03 DE=-4.56D-06 OVMax= 2.41D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  6.59D-06    CP:  8.53D-01  1.30D-01  3.19D-01  1.08D+00  8.23D-01
                    CP:  1.26D+00  2.45D+00  2.69D+00  2.04D+00  1.50D+00
                    CP:  2.16D+00  3.00D+00  2.59D+00
 E= -3055.54544105009     Delta-E=       -0.000005280438 Rises=F Damp=F
 DIIS: error= 3.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.54544105009     IErMin=14 ErrMin= 3.11D-05
 ErrMax= 3.11D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.54D-07 BMatP= 1.47D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04 0.513D-04-0.222D-03 0.112D-02 0.445D-03-0.367D-02
 Coeff-Com: -0.389D-02 0.760D-02 0.791D-01 0.109D+00-0.451D+00-0.858D+00
 Coeff-Com:  0.676D+00 0.144D+01
 Coeff:      0.111D-04 0.513D-04-0.222D-03 0.112D-02 0.445D-03-0.367D-02
 Coeff:     -0.389D-02 0.760D-02 0.791D-01 0.109D+00-0.451D+00-0.858D+00
 Coeff:      0.676D+00 0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.59D-05 MaxDP=1.27D-02 DE=-5.28D-06 OVMax= 2.99D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.79D-05    CP:  8.53D-01  1.30D-01  3.19D-01  1.09D+00  8.28D-01
                    CP:  1.26D+00  2.44D+00  2.64D+00  1.95D+00  1.40D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  2.87D+00
 E= -3055.54544482123     Delta-E=       -0.000003771143 Rises=F Damp=F
 DIIS: error= 1.26D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.54544482123     IErMin=15 ErrMin= 1.26D-05
 ErrMax= 1.26D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-07 BMatP= 7.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.612D-06-0.187D-04 0.108D-03 0.502D-03 0.137D-02 0.328D-02
 Coeff-Com: -0.116D-01-0.335D-01-0.384D-02 0.174D+00 0.202D+00-0.368D+00
 Coeff-Com: -0.503D+00 0.315D+00 0.122D+01
 Coeff:     -0.612D-06-0.187D-04 0.108D-03 0.502D-03 0.137D-02 0.328D-02
 Coeff:     -0.116D-01-0.335D-01-0.384D-02 0.174D+00 0.202D+00-0.368D+00
 Coeff:     -0.503D+00 0.315D+00 0.122D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.98D-05 MaxDP=6.94D-03 DE=-3.77D-06 OVMax= 1.59D-03

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.33D-06    CP:  8.54D-01  1.30D-01  3.19D-01  1.09D+00  8.30D-01
                    CP:  1.27D+00  2.44D+00  2.62D+00  1.91D+00  1.35D+00
                    CP:  2.31D+00  3.00D+00  3.00D+00  3.00D+00  1.57D+00
 E= -3055.54544556188     Delta-E=       -0.000000740642 Rises=F Damp=F
 DIIS: error= 5.63D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.54544556188     IErMin=16 ErrMin= 5.63D-06
 ErrMax= 5.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.94D-08 BMatP= 1.81D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.153D-05-0.149D-04 0.901D-04 0.544D-04 0.510D-03 0.140D-02
 Coeff-Com: -0.456D-02-0.135D-01-0.115D-01 0.539D-01 0.143D+00-0.287D-01
 Coeff-Com: -0.289D+00-0.832D-01 0.472D+00 0.760D+00
 Coeff:     -0.153D-05-0.149D-04 0.901D-04 0.544D-04 0.510D-03 0.140D-02
 Coeff:     -0.456D-02-0.135D-01-0.115D-01 0.539D-01 0.143D+00-0.287D-01
 Coeff:     -0.289D+00-0.832D-01 0.472D+00 0.760D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.29D-06 MaxDP=1.23D-03 DE=-7.41D-07 OVMax= 2.73D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.06D-06    CP:  8.54D-01  1.30D-01  3.19D-01  1.09D+00  8.30D-01
                    CP:  1.27D+00  2.44D+00  2.62D+00  1.91D+00  1.35D+00
                    CP:  2.30D+00  3.00D+00  3.00D+00  3.00D+00  1.66D+00
                    CP:  1.19D+00
 E= -3055.54544561272     Delta-E=       -0.000000050843 Rises=F Damp=F
 DIIS: error= 3.93D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.54544561272     IErMin=17 ErrMin= 3.93D-06
 ErrMax= 3.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-08 BMatP= 4.94D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.609D-06 0.112D-05-0.137D-04-0.773D-04-0.225D-03-0.799D-03
 Coeff-Com:  0.261D-02 0.844D-02 0.126D-02-0.405D-01-0.478D-01 0.883D-01
 Coeff-Com:  0.126D+00-0.894D-01-0.325D+00 0.907D-01 0.119D+01
 Coeff:     -0.609D-06 0.112D-05-0.137D-04-0.773D-04-0.225D-03-0.799D-03
 Coeff:      0.261D-02 0.844D-02 0.126D-02-0.405D-01-0.478D-01 0.883D-01
 Coeff:      0.126D+00-0.894D-01-0.325D+00 0.907D-01 0.119D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.74D-06 MaxDP=5.00D-04 DE=-5.08D-08 OVMax= 1.28D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  8.27D-07    CP:  8.54D-01  1.30D-01  3.19D-01  1.09D+00  8.30D-01
                    CP:  1.27D+00  2.44D+00  2.63D+00  1.91D+00  1.35D+00
                    CP:  2.32D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.25D+00  1.39D+00
 E= -3055.54544563694     Delta-E=       -0.000000024223 Rises=F Damp=F
 DIIS: error= 3.15D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.54544563694     IErMin=18 ErrMin= 3.15D-06
 ErrMax= 3.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.38D-09 BMatP= 1.24D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-07 0.210D-05-0.196D-04 0.125D-04-0.518D-04-0.152D-04
 Coeff-Com:  0.617D-03 0.133D-02 0.166D-02-0.588D-02-0.207D-01 0.491D-03
 Coeff-Com:  0.386D-01 0.210D-01-0.586D-01-0.160D+00-0.127D+00 0.131D+01
 Coeff:     -0.358D-07 0.210D-05-0.196D-04 0.125D-04-0.518D-04-0.152D-04
 Coeff:      0.617D-03 0.133D-02 0.166D-02-0.588D-02-0.207D-01 0.491D-03
 Coeff:      0.386D-01 0.210D-01-0.586D-01-0.160D+00-0.127D+00 0.131D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.23D-06 MaxDP=7.69D-04 DE=-2.42D-08 OVMax= 9.54D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.01D-07    CP:  8.54D-01  1.30D-01  3.19D-01  1.09D+00  8.30D-01
                    CP:  1.27D+00  2.44D+00  2.63D+00  1.91D+00  1.36D+00
                    CP:  2.33D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.26D+00  1.67D+00  1.41D+00
 E= -3055.54544565241     Delta-E=       -0.000000015463 Rises=F Damp=F
 DIIS: error= 2.65D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.54544565241     IErMin=19 ErrMin= 2.65D-06
 ErrMax= 2.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-09 BMatP= 6.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.547D-06-0.105D-05 0.983D-05 0.310D-04 0.129D-03 0.515D-03
 Coeff-Com: -0.181D-02-0.585D-02-0.148D-02 0.265D-01 0.355D-01-0.543D-01
 Coeff-Com: -0.887D-01 0.517D-01 0.223D+00-0.338D-01-0.776D+00-0.199D+00
 Coeff-Com:  0.182D+01
 Coeff:      0.547D-06-0.105D-05 0.983D-05 0.310D-04 0.129D-03 0.515D-03
 Coeff:     -0.181D-02-0.585D-02-0.148D-02 0.265D-01 0.355D-01-0.543D-01
 Coeff:     -0.887D-01 0.517D-01 0.223D+00-0.338D-01-0.776D+00-0.199D+00
 Coeff:      0.182D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=5.01D-04 DE=-1.55D-08 OVMax= 1.42D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.07D-07    CP:  8.54D-01  1.30D-01  3.19D-01  1.09D+00  8.30D-01
                    CP:  1.27D+00  2.44D+00  2.63D+00  1.92D+00  1.37D+00
                    CP:  2.35D+00  3.00D+00  3.00D+00  3.00D+00  1.67D+00
                    CP:  1.25D+00  1.97D+00  2.00D+00  2.24D+00
 E= -3055.54544567148     Delta-E=       -0.000000019076 Rises=F Damp=F
 DIIS: error= 1.88D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544567148     IErMin=20 ErrMin= 1.88D-06
 ErrMax= 1.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.42D-09 BMatP= 4.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-06-0.262D-05 0.215D-04 0.168D-04 0.101D-03 0.626D-04
 Coeff-Com: -0.982D-03-0.210D-02-0.111D-02 0.110D-01 0.214D-01-0.170D-01
 Coeff-Com: -0.423D-01-0.234D-02 0.839D-01 0.120D+00-0.337D-01-0.116D+01
 Coeff-Com:  0.332D+00 0.169D+01
 Coeff:      0.149D-06-0.262D-05 0.215D-04 0.168D-04 0.101D-03 0.626D-04
 Coeff:     -0.982D-03-0.210D-02-0.111D-02 0.110D-01 0.214D-01-0.170D-01
 Coeff:     -0.423D-01-0.234D-02 0.839D-01 0.120D+00-0.337D-01-0.116D+01
 Coeff:      0.332D+00 0.169D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.08D-06 MaxDP=6.13D-04 DE=-1.91D-08 OVMax= 1.79D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.54544568624     Delta-E=       -0.000000014758 Rises=F Damp=F
 DIIS: error= 9.19D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544568624     IErMin=20 ErrMin= 9.19D-07
 ErrMax= 9.19D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.34D-10 BMatP= 2.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-06 0.319D-05-0.421D-06-0.242D-04-0.339D-03 0.656D-03
 Coeff-Com:  0.277D-02 0.120D-02-0.103D-01-0.154D-01 0.191D-01 0.402D-01
 Coeff-Com: -0.230D-01-0.100D+00 0.479D-01 0.416D+00-0.210D+00-0.942D+00
 Coeff-Com:  0.481D+00 0.129D+01
 Coeff:     -0.185D-06 0.319D-05-0.421D-06-0.242D-04-0.339D-03 0.656D-03
 Coeff:      0.277D-02 0.120D-02-0.103D-01-0.154D-01 0.191D-01 0.402D-01
 Coeff:     -0.230D-01-0.100D+00 0.479D-01 0.416D+00-0.210D+00-0.942D+00
 Coeff:      0.481D+00 0.129D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.59D-06 MaxDP=2.79D-04 DE=-1.48D-08 OVMax= 1.25D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.14D-06    CP:  1.00D+00
 E= -3055.54544569046     Delta-E=       -0.000000004216 Rises=F Damp=F
 DIIS: error= 2.55D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544569046     IErMin=20 ErrMin= 2.55D-07
 ErrMax= 2.55D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.35D-10 BMatP= 8.34D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.229D-05 0.181D-05-0.987D-05-0.937D-04 0.337D-03 0.103D-02
 Coeff-Com:  0.590D-03-0.438D-02-0.786D-02 0.797D-02 0.179D-01-0.579D-02
 Coeff-Com: -0.435D-01-0.489D-02 0.135D+00 0.155D+00-0.380D+00-0.182D+00
 Coeff-Com:  0.453D+00 0.859D+00
 Coeff:     -0.229D-05 0.181D-05-0.987D-05-0.937D-04 0.337D-03 0.103D-02
 Coeff:      0.590D-03-0.438D-02-0.786D-02 0.797D-02 0.179D-01-0.579D-02
 Coeff:     -0.435D-01-0.489D-02 0.135D+00 0.155D+00-0.380D+00-0.182D+00
 Coeff:      0.453D+00 0.859D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.75D-07 MaxDP=8.36D-05 DE=-4.22D-09 OVMax= 3.08D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.00D+00  1.20D+00
 E= -3055.54544569080     Delta-E=       -0.000000000340 Rises=F Damp=F
 DIIS: error= 9.55D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544569080     IErMin=20 ErrMin= 9.55D-08
 ErrMax= 9.55D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-11 BMatP= 1.35D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-05 0.479D-05 0.632D-04-0.814D-04-0.464D-03-0.291D-03
 Coeff-Com:  0.151D-02 0.287D-02-0.172D-02-0.720D-02 0.221D-02 0.147D-01
 Coeff-Com: -0.491D-02-0.528D-01 0.463D-01 0.108D+00-0.110D+00-0.147D+00
 Coeff-Com:  0.174D+00 0.975D+00
 Coeff:     -0.118D-05 0.479D-05 0.632D-04-0.814D-04-0.464D-03-0.291D-03
 Coeff:      0.151D-02 0.287D-02-0.172D-02-0.720D-02 0.221D-02 0.147D-01
 Coeff:     -0.491D-02-0.528D-01 0.463D-01 0.108D+00-0.110D+00-0.147D+00
 Coeff:      0.174D+00 0.975D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-07 MaxDP=5.04D-05 DE=-3.40D-10 OVMax= 6.38D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.09D-08    CP:  1.00D+00  1.23D+00  1.52D+00
 E= -3055.54544569090     Delta-E=       -0.000000000101 Rises=F Damp=F
 DIIS: error= 6.52D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544569090     IErMin=20 ErrMin= 6.52D-08
 ErrMax= 6.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.17D-12 BMatP= 2.01D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.125D-05 0.243D-04-0.516D-04-0.193D-03-0.128D-03 0.736D-03
 Coeff-Com:  0.125D-02-0.123D-02-0.309D-02 0.129D-02 0.752D-02-0.197D-02
 Coeff-Com: -0.272D-01-0.292D-02 0.699D-01-0.775D-02-0.899D-01-0.677D-01
 Coeff-Com:  0.219D+00 0.902D+00
 Coeff:      0.125D-05 0.243D-04-0.516D-04-0.193D-03-0.128D-03 0.736D-03
 Coeff:      0.125D-02-0.123D-02-0.309D-02 0.129D-02 0.752D-02-0.197D-02
 Coeff:     -0.272D-01-0.292D-02 0.699D-01-0.775D-02-0.899D-01-0.677D-01
 Coeff:      0.219D+00 0.902D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.38D-08 MaxDP=1.38D-05 DE=-1.01D-10 OVMax= 1.49D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.64D-08    CP:  1.00D+00  1.23D+00  1.66D+00  1.40D+00
 E= -3055.54544569092     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 5.45D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544569092     IErMin=20 ErrMin= 5.45D-08
 ErrMax= 5.45D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.79D-12 BMatP= 5.17D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.298D-05-0.203D-05 0.268D-04 0.197D-04-0.369D-04-0.206D-03
 Coeff-Com: -0.155D-03 0.590D-03 0.541D-04-0.792D-03 0.901D-04 0.274D-02
 Coeff-Com: -0.790D-02-0.420D-02 0.172D-01 0.968D-02-0.438D-01-0.160D+00
 Coeff-Com:  0.124D+00 0.106D+01
 Coeff:     -0.298D-05-0.203D-05 0.268D-04 0.197D-04-0.369D-04-0.206D-03
 Coeff:     -0.155D-03 0.590D-03 0.541D-04-0.792D-03 0.901D-04 0.274D-02
 Coeff:     -0.790D-02-0.420D-02 0.172D-01 0.968D-02-0.438D-01-0.160D+00
 Coeff:      0.124D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.27D-08 MaxDP=1.35D-05 DE=-2.09D-11 OVMax= 1.76D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.93D-08    CP:  1.00D+00  1.21D+00  1.72D+00  1.48D+00  9.78D-01
 E= -3055.54544569087     Delta-E=        0.000000000050 Rises=F Damp=F
 DIIS: error= 4.62D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.54544569092     IErMin=20 ErrMin= 4.62D-08
 ErrMax= 4.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.90D-12 BMatP= 2.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.180D-04 0.360D-04 0.247D-04-0.211D-03-0.385D-03 0.352D-03
 Coeff-Com:  0.104D-02-0.254D-03-0.262D-02-0.275D-03 0.780D-02 0.838D-02
 Coeff-Com: -0.254D-01-0.494D-02 0.330D-01 0.377D-01-0.838D-01-0.490D+00
 Coeff-Com: -0.635D-01 0.158D+01
 Coeff:      0.180D-04 0.360D-04 0.247D-04-0.211D-03-0.385D-03 0.352D-03
 Coeff:      0.104D-02-0.254D-03-0.262D-02-0.275D-03 0.780D-02 0.838D-02
 Coeff:     -0.254D-01-0.494D-02 0.330D-01 0.377D-01-0.838D-01-0.490D+00
 Coeff:     -0.635D-01 0.158D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.13D-08 MaxDP=1.21D-05 DE= 5.00D-11 OVMax= 2.83D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.06D-08    CP:  1.00D+00  1.19D+00  1.78D+00  1.57D+00  1.19D+00
                    CP:  2.16D+00
 E= -3055.54544569076     Delta-E=        0.000000000109 Rises=F Damp=F
 DIIS: error= 3.36D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.54544569092     IErMin=20 ErrMin= 3.36D-08
 ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.21D-12 BMatP= 1.90D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.101D-05 0.477D-04 0.510D-04-0.224D-04 0.139D-04-0.942D-04
 Coeff-Com: -0.724D-04-0.414D-03 0.681D-03 0.373D-02 0.622D-02-0.163D-01
 Coeff-Com: -0.111D-01 0.214D-01 0.619D-01 0.608D-01-0.435D+00-0.888D+00
 Coeff-Com:  0.736D+00 0.146D+01
 Coeff:     -0.101D-05 0.477D-04 0.510D-04-0.224D-04 0.139D-04-0.942D-04
 Coeff:     -0.724D-04-0.414D-03 0.681D-03 0.373D-02 0.622D-02-0.163D-01
 Coeff:     -0.111D-01 0.214D-01 0.619D-01 0.608D-01-0.435D+00-0.888D+00
 Coeff:      0.736D+00 0.146D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.86D-08 MaxDP=1.99D-05 DE= 1.09D-10 OVMax= 4.09D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.01D-08    CP:  1.00D+00  1.15D+00  1.92D+00  1.75D+00  1.82D+00
                    CP:  3.00D+00  2.74D+00
 E= -3055.54544569093     Delta-E=       -0.000000000175 Rises=F Damp=F
 DIIS: error= 1.62D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.54544569093     IErMin=20 ErrMin= 1.62D-08
 ErrMax= 1.62D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.71D-13 BMatP= 1.21D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-04-0.365D-04 0.815D-04 0.169D-03-0.226D-03-0.119D-03
 Coeff-Com:  0.493D-03-0.349D-04-0.198D-02-0.142D-02 0.957D-02-0.103D-02
 Coeff-Com: -0.158D-01-0.115D-01 0.682D-01 0.221D+00-0.180D+00-0.732D+00
 Coeff-Com:  0.286D+00 0.136D+01
 Coeff:     -0.231D-04-0.365D-04 0.815D-04 0.169D-03-0.226D-03-0.119D-03
 Coeff:      0.493D-03-0.349D-04-0.198D-02-0.142D-02 0.957D-02-0.103D-02
 Coeff:     -0.158D-01-0.115D-01 0.682D-01 0.221D+00-0.180D+00-0.732D+00
 Coeff:      0.286D+00 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=9.66D-06 DE=-1.75D-10 OVMax= 2.84D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00  1.13D+00  1.97D+00  1.83D+00  2.21D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00
 E= -3055.54544569080     Delta-E=        0.000000000136 Rises=F Damp=F
 DIIS: error= 4.48D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.54544569093     IErMin=20 ErrMin= 4.48D-09
 ErrMax= 4.48D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.51D-14 BMatP= 3.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.374D-06-0.385D-04-0.588D-04 0.675D-04 0.108D-03 0.680D-04
 Coeff-Com: -0.301D-03-0.901D-03-0.145D-03 0.279D-02 0.766D-03-0.354D-02
 Coeff-Com: -0.893D-02-0.752D-02 0.846D-01 0.171D+00-0.198D+00-0.290D+00
 Coeff-Com:  0.116D+00 0.113D+01
 Coeff:     -0.374D-06-0.385D-04-0.588D-04 0.675D-04 0.108D-03 0.680D-04
 Coeff:     -0.301D-03-0.901D-03-0.145D-03 0.279D-02 0.766D-03-0.354D-02
 Coeff:     -0.893D-02-0.752D-02 0.846D-01 0.171D+00-0.198D+00-0.290D+00
 Coeff:      0.116D+00 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.62D-08 MaxDP=3.29D-06 DE= 1.36D-10 OVMax= 8.52D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.93D-09    CP:  1.00D+00  1.12D+00  1.98D+00  1.84D+00  2.23D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00  1.34D+00
 E= -3055.54544569088     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 3.55D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.54544569093     IErMin=20 ErrMin= 3.55D-09
 ErrMax= 3.55D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.03D-14 BMatP= 6.51D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.291D-04-0.241D-04 0.884D-04 0.290D-04-0.125D-03-0.124D-03
 Coeff-Com:  0.120D-03-0.220D-03-0.762D-04 0.135D-02 0.106D-03-0.558D-02
 Coeff-Com: -0.166D-01 0.244D-01 0.122D+00-0.511D-02-0.181D+00-0.150D+00
 Coeff-Com:  0.403D+00 0.808D+00
 Coeff:     -0.291D-04-0.241D-04 0.884D-04 0.290D-04-0.125D-03-0.124D-03
 Coeff:      0.120D-03-0.220D-03-0.762D-04 0.135D-02 0.106D-03-0.558D-02
 Coeff:     -0.166D-01 0.244D-01 0.122D+00-0.511D-02-0.181D+00-0.150D+00
 Coeff:      0.403D+00 0.808D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.33D-09 MaxDP=5.22D-07 DE=-8.09D-11 OVMax= 1.72D-07

 Error on total polarization charges =  0.01407
 SCF Done:  E(UBHandHLYP) =  -3055.54544569     A.U. after   30 cycles
            NFock= 30  Conv=0.33D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044940274655D+03 PE=-1.232028976846D+04 EE= 3.658803242525D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7530,   after     0.7500
 Leave Link  502 at Thu Jul  7 18:41:17 2022, MaxMem=  1073741824 cpu:     10142.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.13329392D+03


 **** Warning!!: The largest beta MO coefficient is  0.13360628D+03

 Leave Link  801 at Thu Jul  7 18:41:17 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 18:41:20 2022, MaxMem=  1073741824 cpu:        21.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 18:41:21 2022, MaxMem=  1073741824 cpu:         3.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 18:53:52 2022, MaxMem=  1073741824 cpu:     11997.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.50D+02 1.81D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.08D+01 4.41D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 3.28D-01 1.27D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 5.57D-03 8.00D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 6.46D-05 5.24D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 5.86D-07 5.17D-05.
    109 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 5.36D-09 6.12D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 5.43D-11 6.10D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 4.79D-13 3.91D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.01D-14 5.80D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.43D-15 2.61D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  7 19:59:36 2022, MaxMem=  1073741824 cpu:     63005.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Thu Jul  7 19:59:55 2022, MaxMem=  1073741824 cpu:       286.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  7 19:59:56 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  7 20:08:38 2022, MaxMem=  1073741824 cpu:      8297.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.38907510D+00 3.66781775D+00 2.41100270D+00
 Polarizability= 2.34441607D+02 5.89259983D+00 2.27272012D+02
                 9.80109640D-01 8.68260077D-01 1.93372105D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.003074761   -0.000480965    0.000022070
      2        6          -0.000115216   -0.000344268   -0.004387730
      3        6           0.000794695   -0.002124725    0.000515899
      4        6           0.000432178    0.000294182   -0.000148962
      5        6           0.001980822   -0.001210867    0.000178538
      6        7           0.000494043    0.003327186    0.005348047
      7        8          -0.002076361    0.000731182    0.000040508
      8        8           0.001716593   -0.000641454   -0.003049201
      9        1          -0.000086849    0.000198912    0.000106001
     10        1          -0.000217561    0.000425573    0.000086281
     11        1           0.000197463   -0.000330917   -0.000282090
     12        1          -0.000204497    0.001004152    0.000601505
     13        1           0.000525235    0.000203396   -0.000363585
     14        1          -0.000315565   -0.000106923   -0.000363173
     15        1          -0.001150470   -0.000773497    0.000550987
     16        1          -0.001093688    0.003231796    0.001774626
     17        6           0.003167268   -0.017576421   -0.001610497
     18        6          -0.001811565    0.002179792   -0.001046978
     19        8          -0.026505757   -0.000630682    0.004662966
     20        8          -0.001268805    0.007769001    0.002191935
     21        1          -0.003290405   -0.000702069    0.001264613
     22        7          -0.000521616    0.000951010   -0.000490735
     23        6           0.001195290   -0.000518674    0.000205656
     24        1           0.000217576   -0.000271603   -0.000472905
     25        6          -0.000547517   -0.000018092    0.000332529
     26        1           0.000123685   -0.000252456   -0.000727609
     27        1          -0.000187180    0.000880944    0.000485194
     28        6           0.000221264   -0.000980447   -0.001110747
     29        1           0.000124039   -0.000231985    0.000221341
     30        1          -0.000515011   -0.000160505   -0.000114549
     31        1          -0.000301329    0.000387006    0.000308829
     32        1           0.000052905    0.000004939   -0.000270726
     33        1          -0.000695164   -0.000084723   -0.000182579
     34       29          -0.002248175    0.000399442    0.005459787
     35       17           0.000051015   -0.000335818   -0.000976501
     36        8          -0.001421392    0.001324995   -0.000125619
     37        8           0.003864529    0.016743568   -0.015866190
     38        1           0.000466324   -0.000179816   -0.000208788
     39        1          -0.000074773   -0.002890048   -0.002741670
     40        1           0.002710248   -0.001106953    0.000643176
     41        1           0.018628098   -0.001894991    0.012969884
     42        1           0.004388107   -0.007015457   -0.004971800
     43        1           0.000222757    0.000807280    0.001542261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.026505757 RMS     0.004392243
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  7 20:08:39 2022, MaxMem=  1073741824 cpu:         9.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.163268652 RMS     0.020844065
 Search for a local minimum.
 Step number   3 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20844D-01 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  2.03D-02 DEPred=-1.47D-02 R=-1.38D+00
 Trust test=-1.38D+00 RLast= 1.16D+00 DXMaxT set to 2.52D-01
 ITU= -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.80878.
 Iteration  1 RMS(Cart)=  0.28616106 RMS(Int)=  0.03043495
 Iteration  2 RMS(Cart)=  0.18545452 RMS(Int)=  0.00694781
 Iteration  3 RMS(Cart)=  0.01517276 RMS(Int)=  0.00015809
 Iteration  4 RMS(Cart)=  0.00009393 RMS(Int)=  0.00015399
 Iteration  5 RMS(Cart)=  0.00000001 RMS(Int)=  0.00015399
 ITry= 1 IFail=0 DXMaxC= 2.34D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84474   0.03109  -0.00365   0.00000  -0.00365   2.84109
    R2        2.45905  -0.00440  -0.00583   0.00000  -0.00583   2.45323
    R3        2.29512   0.02317   0.00455   0.00000   0.00455   2.29967
    R4        2.94630   0.00571  -0.00289   0.00000  -0.00290   2.94340
    R5        2.80544   0.01247   0.00705   0.00000   0.00706   2.81249
    R6        2.04740  -0.00005  -0.00024   0.00000  -0.00024   2.04716
    R7        2.89310  -0.00540   0.00569   0.00000   0.00568   2.89878
    R8        2.04539   0.00036   0.00013   0.00000   0.00013   2.04552
    R9        2.04938  -0.00059  -0.00025   0.00000  -0.00025   2.04914
   R10        2.86352  -0.00476  -0.00168   0.00000  -0.00168   2.86183
   R11        2.04690  -0.00004   0.00015   0.00000   0.00015   2.04705
   R12        2.04873   0.00034   0.00199   0.00000   0.00199   2.05073
   R13        2.83334  -0.00405  -0.00088   0.00000  -0.00086   2.83248
   R14        2.04102  -0.00011   0.00133   0.00000   0.00133   2.04235
   R15        2.04794  -0.00039  -0.00177   0.00000  -0.00177   2.04617
   R16        1.97773  -0.02359  -0.00391   0.00000  -0.00391   1.97381
   R17        1.91275   0.00129   0.00606   0.00000   0.00606   1.91881
   R18        1.82069  -0.00258  -0.00472   0.00000  -0.00472   1.81597
   R19        3.76125   0.03365   0.01060   0.00000   0.01060   3.77185
   R20        2.83206  -0.02204   0.00318   0.00000   0.00318   2.83524
   R21        2.30772  -0.02272  -0.00370   0.00000  -0.00370   2.30402
   R22        2.45265   0.00863   0.00586   0.00000   0.00586   2.45851
   R23        2.78823  -0.00383  -0.00009   0.00000  -0.00008   2.78815
   R24        2.87083  -0.00380  -0.00245   0.00000  -0.00245   2.86838
   R25        2.05967   0.00003   0.00051   0.00000   0.00051   2.06019
   R26        1.82170  -0.00233  -0.00006   0.00000  -0.00006   1.82164
   R27        2.82045   0.00268  -0.00353   0.00000  -0.00352   2.81693
   R28        1.91623  -0.00044  -0.00162   0.00000  -0.00162   1.91461
   R29        3.81401   0.02648  -0.01938   0.00000  -0.01938   3.79464
   R30        2.92350   0.00061   0.00305   0.00000   0.00304   2.92654
   R31        2.04488  -0.00019  -0.00076   0.00000  -0.00076   2.04411
   R32        2.04864  -0.00072  -0.00146   0.00000  -0.00146   2.04718
   R33        2.90347  -0.00256   0.00239   0.00000   0.00239   2.90586
   R34        2.04773   0.00005  -0.00008   0.00000  -0.00008   2.04765
   R35        2.05010   0.00018   0.00036   0.00000   0.00036   2.05046
   R36        2.05314   0.00031  -0.00016   0.00000  -0.00016   2.05298
   R37        2.04654   0.00008   0.00041   0.00000   0.00041   2.04696
   R38        4.26122  -0.00037   0.01644   0.00000   0.01644   4.27766
   R39        3.84358   0.00167   0.03627   0.00000   0.03627   3.87985
   R40        1.80957   0.00016  -0.00030   0.00000  -0.00030   1.80928
   R41        1.81023  -0.00181  -0.00088   0.00000  -0.00088   1.80935
   R42        1.80531  -0.00083   0.00213   0.00000   0.00213   1.80744
   R43        1.83260  -0.02257  -0.01358   0.00000  -0.01358   1.81902
   R44        3.20355  -0.00268  -0.13797   0.00000  -0.13797   3.06558
    A1        2.07824  -0.07744  -0.00978   0.00000  -0.00964   2.06859
    A2        2.09147   0.15779   0.02026   0.00000   0.02040   2.11187
    A3        2.11267  -0.07983  -0.01492   0.00000  -0.01479   2.09788
    A4        1.96394  -0.01088  -0.03480   0.00000  -0.03482   1.92912
    A5        1.93462   0.05563   0.00536   0.00000   0.00540   1.94002
    A6        1.92165  -0.02577   0.00755   0.00000   0.00753   1.92918
    A7        1.83637  -0.01913   0.00138   0.00000   0.00143   1.83779
    A8        1.92325   0.00927   0.01901   0.00000   0.01900   1.94225
    A9        1.88074  -0.00790   0.00249   0.00000   0.00251   1.88325
   A10        1.83171   0.01465  -0.00161   0.00000  -0.00161   1.83011
   A11        1.88953   0.00101   0.00266   0.00000   0.00266   1.89219
   A12        1.95610  -0.01001  -0.00181   0.00000  -0.00180   1.95430
   A13        1.94062  -0.01323   0.00257   0.00000   0.00257   1.94318
   A14        1.96588   0.00449  -0.00428   0.00000  -0.00429   1.96160
   A15        1.87942   0.00264   0.00263   0.00000   0.00263   1.88205
   A16        1.81992  -0.00879   0.00221   0.00000   0.00222   1.82214
   A17        1.95097   0.00098  -0.00093   0.00000  -0.00094   1.95004
   A18        1.93401   0.00452   0.00297   0.00000   0.00298   1.93698
   A19        1.94805  -0.00229  -0.00400   0.00000  -0.00399   1.94405
   A20        1.91695   0.00734   0.00361   0.00000   0.00361   1.92056
   A21        1.89363  -0.00161  -0.00353   0.00000  -0.00353   1.89010
   A22        1.78163   0.00157   0.00125   0.00000   0.00128   1.78291
   A23        2.00795  -0.00030   0.00389   0.00000   0.00388   2.01184
   A24        1.96597  -0.00078  -0.00481   0.00000  -0.00482   1.96116
   A25        1.88936  -0.00203   0.00215   0.00000   0.00214   1.89149
   A26        1.88759   0.00138   0.00040   0.00000   0.00040   1.88800
   A27        1.92138   0.00029  -0.00241   0.00000  -0.00241   1.91898
   A28        1.85963   0.00676   0.00506   0.00000   0.00505   1.86468
   A29        2.00963   0.02736  -0.04172   0.00000  -0.04170   1.96793
   A30        1.92920  -0.00809   0.01131   0.00000   0.01138   1.94058
   A31        1.84329  -0.03629   0.03089   0.00000   0.03085   1.87414
   A32        1.95678   0.00235   0.00686   0.00000   0.00687   1.96365
   A33        1.86552   0.00689  -0.01196   0.00000  -0.01187   1.85364
   A34        2.03005  -0.00519  -0.02975   0.00000  -0.02975   2.00030
   A35        2.48325  -0.16327  -0.19939   0.00000  -0.19939   2.28386
   A36        2.09172  -0.00759   0.00254   0.00000   0.00254   2.09426
   A37        2.01722  -0.00003   0.00301   0.00000   0.00301   2.02024
   A38        2.17298   0.00801  -0.00614   0.00000  -0.00614   2.16685
   A39        1.90961  -0.00780  -0.01239   0.00000  -0.01239   1.89721
   A40        2.11773  -0.00850   0.02024   0.00000   0.02023   2.13796
   A41        1.82633   0.01180  -0.00215   0.00000  -0.00214   1.82419
   A42        1.81704   0.01065   0.00074   0.00000   0.00075   1.81779
   A43        1.87342  -0.00140  -0.00207   0.00000  -0.00206   1.87136
   A44        1.90916  -0.00478  -0.00668   0.00000  -0.00668   1.90247
   A45        1.94678   0.00264  -0.01117   0.00000  -0.01117   1.93560
   A46        1.81660  -0.00988   0.00281   0.00000   0.00279   1.81939
   A47        1.86451  -0.00782   0.00641   0.00000   0.00642   1.87094
   A48        1.96208   0.03642  -0.03270   0.00000  -0.03274   1.92934
   A49        1.84799   0.00602  -0.00067   0.00000  -0.00065   1.84734
   A50        2.20945  -0.02766   0.02426   0.00000   0.02428   2.23372
   A51        1.73514   0.00337   0.00058   0.00000   0.00062   1.73575
   A52        1.84545   0.00579  -0.00266   0.00000  -0.00265   1.84280
   A53        1.88709   0.00011   0.00025   0.00000   0.00024   1.88733
   A54        1.90217  -0.00367   0.00145   0.00000   0.00145   1.90363
   A55        1.97742  -0.00443   0.00027   0.00000   0.00027   1.97769
   A56        1.95607   0.00122   0.00003   0.00000   0.00002   1.95610
   A57        1.89296   0.00093   0.00067   0.00000   0.00067   1.89363
   A58        1.83996  -0.00147   0.00106   0.00000   0.00107   1.84103
   A59        1.95443   0.00076   0.00082   0.00000   0.00082   1.95526
   A60        1.91554   0.00004  -0.00145   0.00000  -0.00144   1.91409
   A61        1.95536  -0.00117   0.00197   0.00000   0.00197   1.95733
   A62        1.91772   0.00224  -0.00127   0.00000  -0.00127   1.91645
   A63        1.88091  -0.00033  -0.00120   0.00000  -0.00120   1.87971
   A64        1.75881  -0.00404  -0.00360   0.00000  -0.00361   1.75520
   A65        1.91924   0.00088   0.00219   0.00000   0.00219   1.92143
   A66        1.97040   0.00160   0.00024   0.00000   0.00024   1.97065
   A67        1.94481   0.00126   0.00148   0.00000   0.00149   1.94629
   A68        1.97453   0.00105  -0.00130   0.00000  -0.00130   1.97323
   A69        1.89391  -0.00079   0.00088   0.00000   0.00088   1.89479
   A70        2.68828   0.07867   0.07477   0.00000   0.07502   2.76330
   A71        1.65190  -0.01001  -0.02511   0.00000  -0.02498   1.62691
   A72        1.53620  -0.00319   0.02034   0.00000   0.02134   1.55754
   A73        1.63086  -0.01542   0.00594   0.00000   0.00598   1.63684
   A74        1.61983   0.00302   0.01613   0.00000   0.01703   1.63686
   A75        2.78889  -0.00200  -0.12085   0.00000  -0.12090   2.66799
   A76        2.14693  -0.00135   0.00351   0.00000   0.00413   2.15106
   A77        2.15027   0.00264   0.04543   0.00000   0.04606   2.19633
   A78        1.89060  -0.00161  -0.00469   0.00000  -0.00403   1.88657
   A79        1.83434   0.00298   0.01774   0.00000   0.01733   1.85167
   A80        2.08715  -0.00118   0.11531   0.00000   0.11576   2.20291
   A81        2.14089  -0.00278  -0.17815   0.00000  -0.17829   1.96260
   A82        2.60122  -0.08748   0.13398   0.00000   0.13398   2.73520
    D1        1.27926  -0.00830   0.25963   0.00000   0.25966   1.53892
    D2       -2.95293  -0.00239   0.24283   0.00000   0.24287  -2.71006
    D3       -0.87360   0.00643   0.25434   0.00000   0.25437  -0.61923
    D4       -1.81957  -0.02012   0.32236   0.00000   0.32232  -1.49725
    D5        0.23143  -0.01420   0.30557   0.00000   0.30554   0.53696
    D6        2.31076  -0.00539   0.31707   0.00000   0.31704   2.62780
    D7        0.06304  -0.00891   0.10738   0.00000   0.10751   0.17055
    D8       -3.12185   0.00906   0.04637   0.00000   0.04625  -3.07560
    D9        2.89273   0.01466   0.01455   0.00000   0.01456   2.90729
   D10       -0.20524   0.00239   0.07813   0.00000   0.07812  -0.12712
   D11        2.10401   0.04056  -0.03176   0.00000  -0.03179   2.07222
   D12       -2.10537   0.03337  -0.02833   0.00000  -0.02835  -2.13373
   D13       -0.03506   0.03129  -0.02446   0.00000  -0.02449  -0.05955
   D14       -0.00434  -0.00888  -0.02009   0.00000  -0.02009  -0.02443
   D15        2.06946  -0.01607  -0.01666   0.00000  -0.01666   2.05280
   D16       -2.14341  -0.01814  -0.01279   0.00000  -0.01279  -2.15620
   D17       -2.02721   0.00625  -0.03318   0.00000  -0.03317  -2.06038
   D18        0.04659  -0.00094  -0.02975   0.00000  -0.02974   0.01685
   D19        2.11691  -0.00302  -0.02588   0.00000  -0.02587   2.09104
   D20       -2.55721  -0.00248   0.06056   0.00000   0.06053  -2.49668
   D21       -0.52008  -0.02745   0.07825   0.00000   0.07825  -0.44183
   D22        1.59577  -0.00486   0.04203   0.00000   0.04203   1.63779
   D23       -0.42971   0.00358   0.02249   0.00000   0.02248  -0.40723
   D24        1.60742  -0.02139   0.04018   0.00000   0.04019   1.64761
   D25       -2.55992   0.00120   0.00396   0.00000   0.00397  -2.55595
   D26        1.62218   0.00089   0.04640   0.00000   0.04639   1.66857
   D27       -2.62387  -0.02408   0.06409   0.00000   0.06410  -2.55978
   D28       -0.50803  -0.00149   0.02787   0.00000   0.02788  -0.48015
   D29        0.42706   0.00921   0.01073   0.00000   0.01072   0.43778
   D30        2.53420   0.00157   0.00679   0.00000   0.00679   2.54099
   D31       -1.63441   0.00333   0.00372   0.00000   0.00371  -1.63070
   D32       -1.61203   0.00623   0.00723   0.00000   0.00722  -1.60481
   D33        0.49511  -0.00141   0.00329   0.00000   0.00329   0.49840
   D34        2.60968   0.00036   0.00022   0.00000   0.00022   2.60990
   D35        2.55979   0.00919   0.00501   0.00000   0.00500   2.56479
   D36       -1.61626   0.00155   0.00107   0.00000   0.00107  -1.61519
   D37        0.49832   0.00331  -0.00200   0.00000  -0.00200   0.49632
   D38       -0.68470  -0.00587   0.00296   0.00000   0.00295  -0.68175
   D39       -2.72624  -0.00427  -0.00231   0.00000  -0.00231  -2.72856
   D40        1.33553  -0.00371   0.00203   0.00000   0.00203   1.33755
   D41       -2.79379  -0.00043   0.00485   0.00000   0.00484  -2.78896
   D42        1.44785   0.00117  -0.00042   0.00000  -0.00042   1.44743
   D43       -0.77357   0.00173   0.00392   0.00000   0.00392  -0.76965
   D44        1.38843  -0.00184   0.00946   0.00000   0.00945   1.39788
   D45       -0.65311  -0.00024   0.00419   0.00000   0.00419  -0.64892
   D46       -2.87453   0.00032   0.00853   0.00000   0.00853  -2.86600
   D47        0.69871   0.00689  -0.01649   0.00000  -0.01649   0.68222
   D48       -1.44640  -0.00921   0.01313   0.00000   0.01313  -1.43328
   D49        2.81138   0.00274   0.00512   0.00000   0.00514   2.81652
   D50        2.82395   0.00643  -0.01037   0.00000  -0.01038   2.81357
   D51        0.67884  -0.00966   0.01925   0.00000   0.01924   0.69807
   D52       -1.34656   0.00228   0.01124   0.00000   0.01125  -1.33531
   D53       -1.37784   0.00641  -0.01181   0.00000  -0.01182  -1.38966
   D54        2.76023  -0.00968   0.01781   0.00000   0.01779   2.77802
   D55        0.73483   0.00226   0.00979   0.00000   0.00981   0.74464
   D56       -2.04474   0.00293   0.00443   0.00000   0.00430  -2.04044
   D57        0.00164   0.00211   0.00714   0.00000   0.00719   0.00883
   D58        2.08835  -0.01018   0.02488   0.00000   0.02496   2.11331
   D59       -3.05927  -0.01616   0.11159   0.00000   0.11175  -2.94752
   D60        1.34384  -0.01563   0.09506   0.00000   0.09497   1.43881
   D61       -1.44751  -0.01194   0.21677   0.00000   0.21671  -1.23080
   D62        0.53220  -0.00778   0.00586   0.00000   0.00585   0.53804
   D63        2.64654  -0.00663   0.01110   0.00000   0.01111   2.65765
   D64       -1.47056  -0.00865   0.01477   0.00000   0.01477  -1.45580
   D65       -2.66080   0.00036  -0.00518   0.00000  -0.00519  -2.66600
   D66       -0.54646   0.00151   0.00006   0.00000   0.00007  -0.54639
   D67        1.61962  -0.00051   0.00373   0.00000   0.00373   1.62335
   D68       -3.06919  -0.00598   0.00506   0.00000   0.00507  -3.06412
   D69        0.01830   0.00205  -0.00617   0.00000  -0.00618   0.01212
   D70        3.03555  -0.01030   0.01769   0.00000   0.01771   3.05326
   D71        1.08506  -0.00975   0.01469   0.00000   0.01469   1.09975
   D72       -0.80060  -0.02602   0.02535   0.00000   0.02533  -0.77527
   D73        0.74774  -0.00209   0.00009   0.00000   0.00011   0.74785
   D74       -1.20276  -0.00154  -0.00290   0.00000  -0.00291  -1.20566
   D75       -3.08841  -0.01781   0.00776   0.00000   0.00773  -3.08068
   D76       -1.27536  -0.00106   0.00820   0.00000   0.00821  -1.26715
   D77        3.05733  -0.00051   0.00520   0.00000   0.00520   3.06253
   D78        1.17168  -0.01678   0.01586   0.00000   0.01583   1.18751
   D79       -2.91391   0.00414  -0.00114   0.00000  -0.00114  -2.91504
   D80       -0.85970   0.00387  -0.00041   0.00000  -0.00040  -0.86010
   D81        1.25811   0.00458   0.00246   0.00000   0.00247   1.26058
   D82       -0.75562  -0.00297  -0.00303   0.00000  -0.00304  -0.75866
   D83        1.29859  -0.00324  -0.00230   0.00000  -0.00231   1.29628
   D84       -2.86679  -0.00253   0.00057   0.00000   0.00056  -2.86623
   D85        1.24226  -0.00132  -0.00793   0.00000  -0.00793   1.23433
   D86       -2.98672  -0.00159  -0.00720   0.00000  -0.00720  -2.99392
   D87       -0.86891  -0.00088  -0.00432   0.00000  -0.00432  -0.87324
   D88       -0.42533   0.00553   0.00639   0.00000   0.00638  -0.41895
   D89       -2.54835   0.00747   0.00741   0.00000   0.00741  -2.54094
   D90        1.68049   0.00832   0.00568   0.00000   0.00567   1.68616
   D91        1.53711  -0.00487   0.01441   0.00000   0.01441   1.55153
   D92       -0.58591  -0.00294   0.01544   0.00000   0.01544  -0.57046
   D93       -2.64025  -0.00209   0.01370   0.00000   0.01371  -2.62654
   D94       -2.73842  -0.01266   0.03114   0.00000   0.03113  -2.70730
   D95        1.42174  -0.01072   0.03216   0.00000   0.03216   1.45390
   D96       -0.63261  -0.00988   0.03043   0.00000   0.03042  -0.60218
   D97        0.72196  -0.00024   0.03492   0.00000   0.03483   0.75679
   D98        2.60665  -0.00041   0.04528   0.00000   0.04519   2.65185
   D99       -0.87051  -0.00650  -0.07445   0.00000  -0.07437  -0.94488
   D100       2.97967  -0.00124   0.02431   0.00000   0.02428   3.00396
   D101      -1.41882  -0.00141   0.03468   0.00000   0.03465  -1.38417
   D102       1.38720  -0.00750  -0.08506   0.00000  -0.08492   1.30228
   D103      -1.24499  -0.00591   0.03858   0.00000   0.03853  -1.20646
   D104       0.63970  -0.00609   0.04895   0.00000   0.04889   0.68859
   D105      -2.83747  -0.01218  -0.07078   0.00000  -0.07067  -2.90814
   D106      -0.04417  -0.00294  -0.00868   0.00000  -0.00867  -0.05284
   D107      -2.17477  -0.00100  -0.01226   0.00000  -0.01226  -2.18703
   D108       2.02024  -0.00111  -0.01031   0.00000  -0.01031   2.00993
   D109       2.01953  -0.00155  -0.00992   0.00000  -0.00992   2.00961
   D110      -0.11107   0.00039  -0.01351   0.00000  -0.01350  -0.12457
   D111      -2.19924   0.00029  -0.01156   0.00000  -0.01156  -2.21080
   D112      -2.11451  -0.00274  -0.00881   0.00000  -0.00881  -2.12332
   D113       2.03808  -0.00080  -0.01239   0.00000  -0.01239   2.02569
   D114      -0.05010  -0.00091  -0.01044   0.00000  -0.01044  -0.06054
   D115       0.47629  -0.00021   0.00730   0.00000   0.00731   0.48359
   D116      -1.55909   0.00042   0.00611   0.00000   0.00611  -1.55298
   D117       2.58453  -0.00028   0.00479   0.00000   0.00479   2.58931
   D118       2.60629  -0.00091   0.01015   0.00000   0.01016   2.61644
   D119       0.57091  -0.00028   0.00896   0.00000   0.00896   0.57987
   D120      -1.56866  -0.00098   0.00764   0.00000   0.00764  -1.56102
   D121      -1.58666  -0.00058   0.00905   0.00000   0.00906  -1.57760
   D122       2.66115   0.00005   0.00786   0.00000   0.00786   2.66901
   D123       0.52158  -0.00064   0.00654   0.00000   0.00654   0.52812
   D124       2.00968  -0.03918   0.01051   0.00000   0.01049   2.02018
   D125      -0.62281  -0.03792  -0.12659   0.00000  -0.12650  -0.74931
   D126      -1.58539   0.03954   0.08916   0.00000   0.08905  -1.49634
   D127       2.06530   0.04080  -0.04795   0.00000  -0.04794   2.01736
   D128       0.29777  -0.00056   0.05438   0.00000   0.05433   0.35211
   D129      -2.33472   0.00070  -0.08273   0.00000  -0.08266  -2.41738
   D130      -2.46612   0.00139  -0.00767   0.00000  -0.00667  -2.47279
   D131      -1.60279   0.00180  -0.17196   0.00000  -0.17114  -1.77392
   D132       2.30609   0.00206  -0.10687   0.00000  -0.10769   2.19840
         Item               Value     Threshold  Converged?
 Maximum Force            0.163269     0.000450     NO 
 RMS     Force            0.020844     0.000300     NO 
 Maximum Displacement     2.336175     0.001800     NO 
 RMS     Displacement     0.455639     0.001200     NO 
 Predicted change in Energy=-3.712167D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 20:08:40 2022, MaxMem=  1073741824 cpu:         4.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.178605   -1.286452   -0.191810
      2          6           0        3.584034   -0.752581   -0.182572
      3          6           0        3.852400    0.101294   -1.457303
      4          6           0        4.177453    1.504466   -0.929565
      5          6           0        4.698085    1.268190    0.472780
      6          7           0        3.799417    0.173183    0.962690
      7          8           0        1.950989   -2.422766   -0.776858
      8          8           0        1.253381   -0.623328    0.238479
      9          1           0        4.915179    2.003794   -1.545899
     10          1           0        3.286468    2.123080   -0.896143
     11          1           0        4.695709   -0.326479   -1.984108
     12          1           0        3.003857    0.100218   -2.132433
     13          1           0        4.608699    2.109035    1.145865
     14          1           0        5.715486    0.897656    0.477583
     15          1           0        4.297718   -1.562811   -0.094593
     16          1           0        2.740943   -2.905540   -1.034463
     17          6           0       -1.864750    1.865616    0.301544
     18          6           0       -2.910237    0.970479   -0.295713
     19          8           0       -0.752048    1.428173    0.540442
     20          8           0       -2.210920    3.109190    0.463592
     21          1           0       -1.468877    3.633599    0.785473
     22          7           0       -2.672794   -0.409674    0.168698
     23          6           0       -3.826343   -1.182641   -0.373434
     24          1           0       -2.787580   -0.410919    1.175341
     25          6           0       -4.957449   -0.146754   -0.587636
     26          1           0       -4.081268   -1.953123    0.341718
     27          1           0       -3.529270   -1.658584   -1.300156
     28          6           0       -4.395436    1.187667   -0.069924
     29          1           0       -5.870472   -0.430712   -0.077849
     30          1           0       -5.182280   -0.065092   -1.645999
     31          1           0       -4.596357    1.320404    0.989442
     32          1           0       -4.782029    2.046773   -0.604535
     33          1           0       -2.707379    0.990044   -1.366699
     34         29           0       -0.719892   -0.863917    0.058944
     35         17           0       -0.819684   -2.362533    1.752538
     36          8           0       -0.573826   -0.355753   -1.924935
     37          8           0        1.883681    1.833166    1.602895
     38          1           0       -0.779998   -0.960264   -2.638188
     39          1           0       -0.045961    0.358104   -2.283413
     40          1           0        1.716960    2.228734    2.457612
     41          1           0        1.020453    1.693740    1.200452
     42          1           0        2.914889    0.619814    1.293001
     43          1           0        4.185412   -0.317388    1.763543
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503441   0.000000
     3  C    2.515732   1.557582   0.000000
     4  C    3.511253   2.450388   1.533968   0.000000
     5  C    3.649063   2.398773   2.408744   1.514416   0.000000
     6  N    2.467881   1.488306   2.421641   2.344324   1.498886
     7  O    1.298191   2.410297   3.232530   4.517036   4.767735
     8  O    1.216931   2.371905   3.186794   3.800267   3.936842
     9  H    4.488665   3.350851   2.181021   1.083252   2.159469
    10  H    3.653541   2.977777   2.173200   1.085198   2.144167
    11  H    3.235691   2.159378   1.082443   2.175548   2.929039
    12  H    2.523869   2.205862   1.084356   2.190007   3.319895
    13  H    4.384526   3.317158   3.373351   2.204289   1.080766
    14  H    4.210457   2.775280   2.801619   2.171136   1.082785
    15  H    2.139268   1.083309   2.196481   3.181167   2.914922
    16  H    1.909904   2.464092   3.233447   4.639257   4.849969
    17  C    5.150500   6.064534   6.236360   6.176914   6.592196
    18  C    5.567840   6.719917   6.916505   7.135983   7.652828
    19  O    4.061294   4.907142   5.191583   5.144581   5.452901
    20  O    6.246531   6.993733   7.035704   6.732558   7.150086
    21  H    6.202105   6.760739   6.769285   6.273405   6.612440
    22  N    4.943154   6.276056   6.744118   7.196944   7.565551
    23  C    6.008591   7.425299   7.860430   8.461121   8.910024
    24  H    5.224811   6.523659   7.161182   7.524029   7.703778
    25  C    7.237323   8.572516   8.856144   9.289234   9.816103
    26  H    6.317840   7.776441   8.390482   9.043094   9.352597
    27  H    5.826383   7.257336   7.590186   8.338813   8.910594
    28  C    7.025250   8.212746   8.433969   8.621703   9.110057
    29  H    8.095240   9.460563   9.834642  10.267966  10.718389
    30  H    7.601908   8.914175   9.038182   9.517425  10.192570
    31  H    7.354669   8.519957   8.879994   8.983106   9.308938
    32  H    7.728594   8.832069   8.891877   8.981763   9.572846
    33  H    5.516850   6.634815   6.620332   6.917848   7.635571
    34  Cu   2.939847   4.312135   4.912891   5.529048   5.837090
    35  Cl   3.732047   5.072409   6.180768   6.864309   6.727980
    36  O    3.383164   4.525604   4.474265   5.198637   6.014921
    37  O    3.611089   3.572839   4.029894   3.432606   3.085000
    38  H    3.852855   5.011781   4.896990   5.794014   6.682329
    39  H    3.468150   4.338665   3.993198   4.580859   5.561549
    40  H    4.425956   4.398270   4.940918   4.248712   3.708007
    41  H    3.487299   3.803839   4.197555   3.813062   3.773006
    42  H    2.525990   2.123332   2.951604   2.704898   2.067110
    43  H    2.964754   2.082886   3.264972   3.251468   2.107834
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.630657   0.000000
     8  O    2.764274   2.180721   0.000000
     9  H    3.299861   5.382590   4.847116   0.000000
    10  H    2.742349   4.739457   3.600495   1.757586   0.000000
    11  H    3.120356   3.658601   4.108240   2.381252   3.028195
    12  H    3.196565   3.051486   3.034619   2.760575   2.387520
    13  H    2.106185   5.594419   4.421235   2.711199   2.432754
    14  H    2.105116   5.174000   4.720270   2.441006   3.047772
    15  H    2.092804   2.590781   3.203366   3.899771   3.905240
    16  H    3.819361   0.960967   3.006944   5.393554   5.060015
    17  C    5.948464   5.840636   3.990183   7.028483   5.294883
    18  C    6.873043   5.947868   4.490133   7.991735   6.331521
    19  O    4.740161   4.885839   2.884716   6.066433   4.342382
    20  O    6.707712   7.032975   5.097426   7.486070   5.748267
    21  H    6.305617   7.128528   5.082452   6.989115   5.265245
    22  N    6.546729   5.130885   3.932604   8.145060   6.562129
    23  C    7.859752   5.922687   5.146928   9.377753   7.860859
    24  H    6.616262   5.505692   4.153577   8.518714   6.899730
    25  C    8.898796   7.276163   6.283629  10.149478   8.556255
    26  H    8.186084   6.153039   5.498863  10.007814   8.510656
    27  H    7.885778   5.557971   5.129611   9.207720   7.805030
    28  C    8.321724   7.335673   5.940030   9.462141   7.782627
    29  H    9.744443   8.101367   7.133474  11.154024   9.541542
    30  H    9.355903   7.562906   6.729087  10.307715   8.778957
    31  H    8.473833   7.745894   6.209788   9.867334   8.144854
    32  H    8.922318   8.083317   6.653292   9.742888   8.074126
    33  H    6.959289   5.804789   4.568061   7.691761   6.118121
    34  Cu   4.724033   3.203464   1.995977   6.523290   5.087757
    35  Cl   5.328209   3.752080   3.100776   7.926736   6.633003
    36  O    5.267201   3.459091   2.844406   5.986677   4.701585
    37  O    2.614469   4.876548   2.879804   4.374242   2.880461
    38  H    5.934818   3.614104   3.538838   6.512586   5.392391
    39  H    5.035704   3.740422   3.001906   5.278743   4.018052
    40  H    3.285835   5.670364   3.643311   5.129064   3.704348
    41  H    3.176675   4.660609   2.519613   4.775716   3.116868
    42  H    1.044497   3.804039   2.327665   3.738437   2.681461
    43  H    1.015390   3.984834   3.319069   4.107658   3.719935
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751124   0.000000
    13  H    3.966867   4.166306   0.000000
    14  H    2.932299   3.847210   1.771728   0.000000
    15  H    2.292854   2.931302   3.888175   2.896783   0.000000
    16  H    3.372609   3.210801   5.778261   5.059495   2.260491
    17  C    7.284855   5.722255   6.532815   7.643816   7.063076
    18  C    7.898303   6.253591   7.740081   8.660623   7.642815
    19  O    6.255415   4.797348   5.437621   6.489561   5.903337
    20  O    8.092996   6.556459   6.926256   8.229156   8.031285
    21  H    7.832938   6.403460   6.276234   7.693846   7.812222
    22  N    7.677000   6.146508   7.766525   8.495162   7.070155
    23  C    8.715082   7.168782   9.181141   9.802978   8.137730
    24  H    8.123353   6.689049   7.813833   8.631418   7.289790
    25  C    9.755301   8.113555   9.980220  10.776689   9.375842
    26  H    9.224465   7.780529   9.626179  10.204009   8.399411
    27  H    8.360178   6.816731   9.295403   9.755011   7.919867
    28  C    9.413058   7.757965   9.132443  10.129888   9.117931
    29  H   10.737266   9.124523  10.851766  11.675081  10.231032
    30  H    9.887230   8.202242  10.410793  11.144406   9.722159
    31  H    9.894276   8.306516   9.240101  10.333191   9.412365
    32  H    9.867273   8.169674   9.552673  10.615521   9.784219
    33  H    7.544544   5.830639   7.816017   8.622910   7.563511
    34  Cu   5.813058   4.426963   6.197881   6.685245   5.068376
    35  Cl   6.966176   5.981439   7.059060   7.413690   5.499023
    36  O    5.269948   3.612586   6.508730   6.848253   5.342198
    37  O    5.043625   4.267386   2.776815   4.101736   4.499078
    38  H    5.550934   3.962066   7.264827   7.439840   5.711054
    39  H    4.800174   3.064423   6.040825   6.411590   5.229569
    40  H    5.927136   5.220651   3.177603   4.656232   5.248798
    41  H    5.265948   4.193009   3.612611   4.816599   4.798201
    42  H    3.847887   3.465761   2.260182   2.930094   2.932829
    43  H    3.782245   4.092566   2.539337   2.339050   2.239724
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.764706   0.000000
    18  C    6.892395   1.500343   0.000000
    19  O    5.784668   1.219235   2.359326   0.000000
    20  O    7.933605   1.300988   2.374799   2.227113   0.000000
    21  H    7.987183   1.875277   3.215383   2.331906   0.963971
    22  N    6.081570   2.418167   1.475425   2.684240   3.561278
    23  C    6.821627   3.687182   2.341200   4.135555   4.661547
    24  H    6.455303   2.607250   2.021709   2.815804   3.637347
    25  C    8.189981   3.795400   2.350426   4.630157   4.387444
    26  H    7.024495   4.415579   3.213267   4.749354   5.398155
    27  H    6.398520   4.213794   2.881680   4.541898   5.251716
    28  C    8.283272   2.646125   1.517883   3.701981   2.957871
    29  H    9.010902   4.632804   3.282346   5.480512   5.120194
    30  H    8.439170   4.304249   2.838637   5.161135   4.832744
    31  H    8.705789   2.869170   2.148736   3.871941   3.027637
    32  H    9.016948   3.060117   2.181144   4.234901   2.979971
    33  H    6.705980   2.063901   1.090204   2.766308   2.843803
    34  Cu   4.164270   2.969832   2.878958   2.342339   4.262920
    35  Cl   4.554151   4.590729   4.435619   3.980353   5.791086
    36  O    4.275751   3.399732   3.141986   3.048318   4.515636
    37  O    5.490527   3.968035   5.227867   2.870522   4.437568
    38  H    4.330480   4.219515   3.708487   3.976066   5.313100
    39  H    4.469685   3.501798   3.539779   3.101252   4.449894
    40  H    6.293163   4.196323   5.529462   3.226831   4.492167
    41  H    5.395211   3.026875   4.267545   1.909947   3.603920
    42  H    4.227938   5.037853   6.048064   3.829650   5.758371
    43  H    4.076009   6.596014   7.499824   5.377868   7.371864
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.263553   0.000000
    23  C    5.486062   1.490657   0.000000
    24  H    4.271897   1.013168   2.018239   0.000000
    25  C    5.324155   2.420912   1.548659   2.808238   0.000000
    26  H    6.183281   2.096657   1.081699   2.178749   2.212321
    27  H    6.049981   2.109705   1.083323   2.869644   2.198411
    28  C    3.908840   2.361342   2.456490   2.586767   1.537714
    29  H    6.052932   3.207238   2.198006   3.327927   1.083571
    30  H    5.777692   3.115987   2.169539   3.716738   1.085057
    31  H    3.895331   2.714200   2.952216   2.510719   2.184058
    32  H    3.927736   3.328798   3.375775   3.631259   2.200595
    33  H    3.626860   2.077943   2.638032   2.903635   2.638572
    34  Cu   4.616976   2.008036   3.152550   2.393091   4.346179
    35  Cl   6.108213   3.123496   3.866769   2.831001   5.244730
    36  O    4.905340   2.965110   3.697265   3.809917   4.587832
    37  O    3.892221   5.277189   6.753173   5.199943   7.451146
    38  H    5.770579   3.429932   3.802470   4.344556   4.724157
    39  H    4.708674   3.674586   4.507017   4.480051   5.220465
    40  H    3.862545   5.609837   7.097923   5.376139   7.711304
    41  H    3.183084   4.373665   5.851677   4.351016   6.505382
    42  H    5.343959   5.791900   7.174264   5.796069   8.130076
    43  H    6.966915   7.041806   8.336879   6.998382   9.441878
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757044   0.000000
    28  C    3.183193   3.219450   0.000000
    29  H    2.386425   2.912547   2.189737   0.000000
    30  H    2.954303   2.321910   2.161606   1.751108   0.000000
    31  H    3.376513   3.905803   1.086390   2.414309   3.034543
    32  H    4.169608   3.972779   1.083202   2.756817   2.388477
    33  H    3.669944   2.774015   2.137807   3.699302   2.704895
    34  Cu   3.544739   3.220442   4.211321   5.170576   4.843331
    35  Cl   3.577144   4.142021   5.358292   5.709002   5.988366
    36  O    4.471181   3.289737   4.519726   5.609974   4.626029
    37  O    7.176850   7.065413   6.530108   8.250876   8.005405
    38  H    4.556752   3.136316   4.927574   5.722647   4.600637
    39  H    5.340111   4.143340   4.950317   6.277872   5.192992
    40  H    7.455494   7.533591   6.695793   8.430323   8.348699
    41  H    6.329660   6.179894   5.585859   7.323401   7.047671
    42  H    7.514729   7.310455   7.457941   8.953514   8.641236
    43  H    8.546064   8.408410   8.902682  10.223716   9.972075
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.761490   0.000000
    33  H    3.037889   2.449846   0.000000
    34  Cu   4.545774   5.041158   3.069158   0.000000
    35  Cl   5.330065   6.379495   4.953060   2.263641   0.000000
    36  O    5.242504   5.022407   2.583572   2.053130   4.196596
    37  O    6.529177   7.024961   5.532376   4.054212   4.993443
    38  H    5.738095   5.403173   3.022446   2.699521   4.609382
    39  H    5.687152   5.300998   2.884936   2.726565   4.928429
    40  H    6.545117   7.186565   5.977833   4.610461   5.292583
    41  H    5.633157   6.086987   4.580631   3.297492   4.488236
    42  H    7.549953   8.054776   6.230648   4.115336   4.801313
    43  H    8.966663   9.571419   7.682340   5.221720   5.406822
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.824551   0.000000
    38  H    0.957429   5.734564   0.000000
    39  H    0.957466   4.582872   1.550087   0.000000
    40  H    5.579784   0.956458   6.509354   5.393001   0.000000
    41  H    4.063273   0.962582   5.002051   3.880525   1.533556
    42  H    4.845408   1.622235   5.621662   4.650362   2.319478
    43  H    6.021352   3.154149   6.666620   5.893951   3.613547
                   41         42         43
    41  H    0.000000
    42  H    2.179626   0.000000
    43  H    3.791922   1.647418   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.11D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.193302   -1.239596    0.236016
      2          6           0       -3.601836   -0.713902    0.232723
      3          6           0       -3.879628    0.112104    1.523694
      4          6           0       -4.211199    1.523856    1.023620
      5          6           0       -4.725619    1.313293   -0.385100
      6          7           0       -3.818793    0.233837   -0.894119
      7          8           0       -1.960945   -2.386296    0.798502
      8          8           0       -1.270565   -0.562384   -0.177338
      9          1           0       -4.953982    2.006123    1.647422
     10          1           0       -3.323795    2.148242    1.006016
     11          1           0       -4.722179   -0.331306    2.038649
     12          1           0       -3.033408    0.102183    2.201663
     13          1           0       -4.638925    2.168254   -1.040524
     14          1           0       -5.740779    0.936973   -0.401085
     15          1           0       -4.310391   -1.526334    0.125662
     16          1           0       -2.748896   -2.878869    1.043378
     17          6           0        1.832929    1.945580   -0.178433
     18          6           0        2.881663    1.044550    0.404088
     19          8           0        0.723668    1.506600   -0.430169
     20          8           0        2.172261    3.194221   -0.313782
     21          1           0        1.428223    3.720748   -0.627496
     22          7           0        2.654011   -0.327174   -0.089294
     23          6           0        3.810267   -1.104298    0.440996
     24          1           0        2.772246   -0.307134   -1.095340
     25          6           0        4.934463   -0.066396    0.680347
     26          1           0        4.072208   -1.858467   -0.288859
     27          1           0        3.512856   -1.600851    1.356730
     28          6           0        4.366310    1.275026    0.188051
     29          1           0        5.850895   -0.334495    0.168097
     30          1           0        5.155182   -0.005104    1.740949
     31          1           0        4.570063    1.430602   -0.867659
     32          1           0        4.745964    2.125259    0.741490
     33          1           0        2.675030    1.040991    1.474525
     34         29           0        0.703476   -0.795018    0.004227
     35         17           0        0.817959   -2.258032   -1.719303
     36          8           0        0.547608   -0.328447    1.997555
     37          8           0       -1.910769    1.917792   -1.493445
     38          1           0        0.754925   -0.946215    2.699020
     39          1           0        0.014290    0.374812    2.368688
     40          1           0       -1.743476    2.331749   -2.339296
     41          1           0       -1.048110    1.775222   -1.090883
     42          1           0       -2.935808    0.692320   -1.212090
     43          1           0       -4.199126   -0.242489   -1.706202
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4441891      0.1704517      0.1469912
 Leave Link  202 at Thu Jul  7 20:08:40 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2559.0250563721 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3073
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-08
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     217
 GePol: Fraction of low-weight points (<1% of avg)   =       7.06%
 GePol: Cavity surface area                          =    398.099 Ang**2
 GePol: Cavity volume                                =    429.015 Ang**3
 Leave Link  301 at Thu Jul  7 20:08:41 2022, MaxMem=  1073741824 cpu:         8.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.17D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.25D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   547   548   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 20:08:44 2022, MaxMem=  1073741824 cpu:        19.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 20:08:44 2022, MaxMem=  1073741824 cpu:         2.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953   -0.008259    0.005060    0.000517 Ang=  -1.11 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999841   -0.003197   -0.017300   -0.003077 Ang=  -2.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 1.91D-01
 Max alpha theta= 13.123 degrees.
 Max  beta theta= 13.112 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Thu Jul  7 20:08:48 2022, MaxMem=  1073741824 cpu:        34.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28329987.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.66D-15 for   3048.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.96D-15 for   1998    570.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3070.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.00D-12 for   2741   2712.
 E= -3055.56417476605    
 DIIS: error= 6.96D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.56417476605     IErMin= 1 ErrMin= 6.96D-03
 ErrMax= 6.96D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-02 BMatP= 6.30D-02
 IDIUse=3 WtCom= 9.30D-01 WtEn= 6.96D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   103.013 Goal=   None    Shift=    0.000
 Gap=   223.535 Goal=   None    Shift=    0.000
 GapD=  103.013 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.85D-03 MaxDP=5.83D-01              OVMax= 1.09D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.63D-03    CP:  9.87D-01
 E= -3055.56780777011     Delta-E=       -0.003633004061 Rises=F Damp=F
 DIIS: error= 2.96D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.56780777011     IErMin= 2 ErrMin= 2.96D-04
 ErrMax= 2.96D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-04 BMatP= 6.30D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.96D-03
 Coeff-Com:  0.746D-02 0.993D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.743D-02 0.993D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.96D-04 MaxDP=1.31D-01 DE=-3.63D-03 OVMax= 3.39D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.66D-04    CP:  9.81D-01  1.09D+00
 E= -3055.56782598013     Delta-E=       -0.000018210019 Rises=F Damp=F
 DIIS: error= 3.02D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56782598013     IErMin= 2 ErrMin= 2.96D-04
 ErrMax= 3.02D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.24D-04 BMatP= 6.99D-04
 IDIUse=3 WtCom= 3.65D-01 WtEn= 6.35D-01
 Coeff-Com: -0.627D-02 0.524D+00 0.482D+00
 Coeff-En:   0.000D+00 0.466D+00 0.534D+00
 Coeff:     -0.229D-02 0.487D+00 0.515D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.15D-04 MaxDP=2.24D-02 DE=-1.82D-05 OVMax= 2.89D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.74D-05    CP:  9.82D-01  1.09D+00  7.53D-01
 E= -3055.56797311780     Delta-E=       -0.000147137667 Rises=F Damp=F
 DIIS: error= 7.83D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.56797311780     IErMin= 4 ErrMin= 7.83D-05
 ErrMax= 7.83D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 6.99D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.207D-02 0.723D-01 0.178D+00 0.752D+00
 Coeff:     -0.207D-02 0.723D-01 0.178D+00 0.752D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.77D-05 MaxDP=6.35D-03 DE=-1.47D-04 OVMax= 6.64D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  9.82D-01  1.10D+00  8.00D-01  1.10D+00
 E= -3055.56797786594     Delta-E=       -0.000004748142 Rises=F Damp=F
 DIIS: error= 2.58D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56797786594     IErMin= 5 ErrMin= 2.58D-05
 ErrMax= 2.58D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-06 BMatP= 2.77D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.378D-05-0.486D-01 0.141D-01 0.387D+00 0.648D+00
 Coeff:      0.378D-05-0.486D-01 0.141D-01 0.387D+00 0.648D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.15D-05 MaxDP=1.95D-03 DE=-4.75D-06 OVMax= 2.64D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  9.79D-06    CP:  9.82D-01  1.10D+00  7.94D-01  1.15D+00  1.06D+00
 E= -3055.56797891956     Delta-E=       -0.000001053624 Rises=F Damp=F
 DIIS: error= 1.05D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56797891956     IErMin= 6 ErrMin= 1.05D-05
 ErrMax= 1.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 4.59D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.109D-03-0.189D-01-0.545D-02 0.724D-01 0.205D+00 0.747D+00
 Coeff:      0.109D-03-0.189D-01-0.545D-02 0.724D-01 0.205D+00 0.747D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.26D-06 MaxDP=1.53D-03 DE=-1.05D-06 OVMax= 1.30D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.79D-06    CP:  9.82D-01  1.10D+00  8.01D-01  1.18D+00  1.20D+00
                    CP:  1.05D+00
 E= -3055.56797905554     Delta-E=       -0.000000135974 Rises=F Damp=F
 DIIS: error= 9.23D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56797905554     IErMin= 7 ErrMin= 9.23D-06
 ErrMax= 9.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.11D-08 BMatP= 2.15D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.404D-04 0.443D-03-0.396D-02-0.327D-01-0.176D-01 0.269D+00
 Coeff-Com:  0.785D+00
 Coeff:      0.404D-04 0.443D-03-0.396D-02-0.327D-01-0.176D-01 0.269D+00
 Coeff:      0.785D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.66D-06 MaxDP=2.56D-03 DE=-1.36D-07 OVMax= 1.42D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.16D-06    CP:  9.82D-01  1.10D+00  7.91D-01  1.18D+00  1.29D+00
                    CP:  1.40D+00  1.17D+00
 E= -3055.56797916417     Delta-E=       -0.000000108633 Rises=F Damp=F
 DIIS: error= 8.59D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.56797916417     IErMin= 8 ErrMin= 8.59D-06
 ErrMax= 8.59D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-08 BMatP= 9.11D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.295D-04 0.681D-02 0.108D-02-0.339D-01-0.762D-01-0.206D+00
 Coeff-Com:  0.179D+00 0.113D+01
 Coeff:     -0.295D-04 0.681D-02 0.108D-02-0.339D-01-0.762D-01-0.206D+00
 Coeff:      0.179D+00 0.113D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.97D-06 MaxDP=2.46D-03 DE=-1.09D-07 OVMax= 2.06D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.76D-06    CP:  9.82D-01  1.10D+00  7.90D-01  1.19D+00  1.44D+00
                    CP:  1.63D+00  2.09D+00  1.75D+00
 E= -3055.56797929972     Delta-E=       -0.000000135545 Rises=F Damp=F
 DIIS: error= 7.03D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.56797929972     IErMin= 9 ErrMin= 7.03D-06
 ErrMax= 7.03D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 5.95D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.650D-04 0.416D-02 0.512D-02 0.134D-01-0.349D-01-0.445D+00
 Coeff-Com: -0.809D+00 0.755D+00 0.151D+01
 Coeff:     -0.650D-04 0.416D-02 0.512D-02 0.134D-01-0.349D-01-0.445D+00
 Coeff:     -0.809D+00 0.755D+00 0.151D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.91D-05 MaxDP=6.17D-03 DE=-1.36D-07 OVMax= 4.29D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  9.82D-01  1.10D+00  7.74D-01  1.19D+00  1.69D+00
                    CP:  2.35D+00  3.00D+00  3.00D+00  2.21D+00
 E= -3055.56797950814     Delta-E=       -0.000000208429 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.56797950814     IErMin=10 ErrMin= 4.67D-06
 ErrMax= 4.67D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-08 BMatP= 4.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-05-0.485D-02 0.220D-02 0.480D-01 0.608D-01-0.468D-01
 Coeff-Com: -0.670D+00-0.768D+00 0.104D+01 0.134D+01
 Coeff:     -0.961D-05-0.485D-02 0.220D-02 0.480D-01 0.608D-01-0.468D-01
 Coeff:     -0.670D+00-0.768D+00 0.104D+01 0.134D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.81D-05 MaxDP=5.90D-03 DE=-2.08D-07 OVMax= 5.16D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  5.69D-06    CP:  9.82D-01  1.11D+00  7.67D-01  1.20D+00  1.97D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.56797963817     Delta-E=       -0.000000130022 Rises=F Damp=F
 DIIS: error= 1.61D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.56797963817     IErMin=11 ErrMin= 1.61D-06
 ErrMax= 1.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.07D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.142D-04-0.358D-02-0.523D-03 0.194D-01 0.378D-01 0.983D-01
 Coeff-Com: -0.813D-01-0.665D+00 0.178D+00 0.580D+00 0.837D+00
 Coeff:      0.142D-04-0.358D-02-0.523D-03 0.194D-01 0.378D-01 0.983D-01
 Coeff:     -0.813D-01-0.665D+00 0.178D+00 0.580D+00 0.837D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.37D-06 MaxDP=2.51D-03 DE=-1.30D-07 OVMax= 1.85D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.58D-06    CP:  9.82D-01  1.11D+00  7.63D-01  1.20D+00  2.07D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.52D+00
 E= -3055.56797965351     Delta-E=       -0.000000015340 Rises=F Damp=F
 DIIS: error= 5.67D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.56797965351     IErMin=12 ErrMin= 5.67D-07
 ErrMax= 5.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-09 BMatP= 5.07D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.567D-05 0.509D-04-0.582D-03-0.444D-02-0.272D-02 0.350D-01
 Coeff-Com:  0.134D+00-0.722D-01-0.931D-01-0.177D+00 0.274D+00 0.907D+00
 Coeff:      0.567D-05 0.509D-04-0.582D-03-0.444D-02-0.272D-02 0.350D-01
 Coeff:      0.134D+00-0.722D-01-0.931D-01-0.177D+00 0.274D+00 0.907D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.02D-06 MaxDP=7.13D-04 DE=-1.53D-08 OVMax= 4.14D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.89D-07    CP:  9.82D-01  1.11D+00  7.63D-01  1.20D+00  2.10D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.70D+00  1.23D+00
 E= -3055.56797965498     Delta-E=       -0.000000001472 Rises=F Damp=F
 DIIS: error= 4.67D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.56797965498     IErMin=13 ErrMin= 4.67D-07
 ErrMax= 4.67D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.67D-10 BMatP= 1.42D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.215D-05 0.124D-02-0.999D-04-0.865D-02-0.142D-01-0.174D-01
 Coeff-Com:  0.976D-01 0.160D+00-0.717D-01-0.299D+00-0.116D+00 0.418D+00
 Coeff-Com:  0.850D+00
 Coeff:     -0.215D-05 0.124D-02-0.999D-04-0.865D-02-0.142D-01-0.174D-01
 Coeff:      0.976D-01 0.160D+00-0.717D-01-0.299D+00-0.116D+00 0.418D+00
 Coeff:      0.850D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.14D-06 MaxDP=3.99D-04 DE=-1.47D-09 OVMax= 2.27D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.39D-07    CP:  9.82D-01  1.11D+00  7.63D-01  1.20D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.80D+00  1.38D+00  1.77D+00
 E= -3055.56797965576     Delta-E=       -0.000000000780 Rises=F Damp=F
 DIIS: error= 4.05D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.56797965576     IErMin=14 ErrMin= 4.05D-07
 ErrMax= 4.05D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 4.67D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.154D-05 0.186D-03 0.116D-03-0.458D-03-0.158D-02-0.118D-01
 Coeff-Com: -0.111D-01 0.339D-01 0.214D-01-0.166D-01-0.772D-01-0.155D+00
 Coeff-Com:  0.164D+00 0.105D+01
 Coeff:     -0.154D-05 0.186D-03 0.116D-03-0.458D-03-0.158D-02-0.118D-01
 Coeff:     -0.111D-01 0.339D-01 0.214D-01-0.166D-01-0.772D-01-0.155D+00
 Coeff:      0.164D+00 0.105D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.30D-07 MaxDP=2.15D-04 DE=-7.80D-10 OVMax= 1.18D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  9.08D-08    CP:  9.82D-01  1.11D+00  7.63D-01  1.19D+00  2.11D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.85D+00  1.46D+00  2.27D+00  1.80D+00
 E= -3055.56797965594     Delta-E=       -0.000000000182 Rises=F Damp=F
 DIIS: error= 3.52D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.56797965594     IErMin=15 ErrMin= 3.52D-07
 ErrMax= 3.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.68D-11 BMatP= 1.60D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.940D-06-0.583D-03 0.593D-04 0.403D-02 0.696D-02 0.757D-02
 Coeff-Com: -0.442D-01-0.767D-01 0.344D-01 0.139D+00 0.540D-01-0.185D+00
 Coeff-Com: -0.407D+00-0.456D-03 0.147D+01
 Coeff:      0.940D-06-0.583D-03 0.593D-04 0.403D-02 0.696D-02 0.757D-02
 Coeff:     -0.442D-01-0.767D-01 0.344D-01 0.139D+00 0.540D-01-0.185D+00
 Coeff:     -0.407D+00-0.456D-03 0.147D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.35D-07 MaxDP=2.95D-04 DE=-1.82D-10 OVMax= 1.30D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.37D-08    CP:  9.82D-01  1.11D+00  7.63D-01  1.19D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.88D+00  1.55D+00  2.67D+00  2.48D+00  2.01D+00
 E= -3055.56797965642     Delta-E=       -0.000000000482 Rises=F Damp=F
 DIIS: error= 2.73D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.56797965642     IErMin=16 ErrMin= 2.73D-07
 ErrMax= 2.73D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-11 BMatP= 9.68D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-05-0.147D-03-0.954D-04 0.306D-03 0.119D-02 0.932D-02
 Coeff-Com:  0.780D-02-0.179D-01-0.282D-01 0.189D-01 0.525D-01 0.132D+00
 Coeff-Com: -0.153D+00-0.821D+00 0.186D-01 0.178D+01
 Coeff:      0.128D-05-0.147D-03-0.954D-04 0.306D-03 0.119D-02 0.932D-02
 Coeff:      0.780D-02-0.179D-01-0.282D-01 0.189D-01 0.525D-01 0.132D+00
 Coeff:     -0.153D+00-0.821D+00 0.186D-01 0.178D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.04D-06 MaxDP=3.48D-04 DE=-4.82D-10 OVMax= 1.73D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.04D-08    CP:  9.82D-01  1.11D+00  7.62D-01  1.19D+00  2.12D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.91D+00  1.66D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00
 E= -3055.56797965661     Delta-E=       -0.000000000187 Rises=F Damp=F
 DIIS: error= 1.58D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.56797965661     IErMin=17 ErrMin= 1.58D-07
 ErrMax= 1.58D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-11 BMatP= 6.05D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.511D-06 0.454D-03-0.752D-04-0.324D-02-0.574D-02-0.321D-02
 Coeff-Com:  0.374D-01 0.663D-01-0.453D-01-0.107D+00-0.339D-01 0.199D+00
 Coeff-Com:  0.301D+00-0.225D+00-0.123D+01 0.462D+00 0.159D+01
 Coeff:     -0.511D-06 0.454D-03-0.752D-04-0.324D-02-0.574D-02-0.321D-02
 Coeff:      0.374D-01 0.663D-01-0.453D-01-0.107D+00-0.339D-01 0.199D+00
 Coeff:      0.301D+00-0.225D+00-0.123D+01 0.462D+00 0.159D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.79D-07 MaxDP=3.06D-04 DE=-1.87D-10 OVMax= 1.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.36D-07    CP:  9.82D-01  1.11D+00  7.61D-01  1.19D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.77D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.56797965681     Delta-E=       -0.000000000202 Rises=F Damp=F
 DIIS: error= 3.38D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.56797965681     IErMin=18 ErrMin= 3.38D-08
 ErrMax= 3.38D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-12 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.358D-06 0.132D-03-0.221D-05-0.765D-03-0.164D-02-0.240D-02
 Coeff-Com:  0.605D-02 0.196D-01-0.532D-02-0.268D-01-0.187D-01 0.126D-01
 Coeff-Com:  0.101D+00 0.127D+00-0.271D+00-0.297D+00 0.373D+00 0.985D+00
 Coeff:     -0.358D-06 0.132D-03-0.221D-05-0.765D-03-0.164D-02-0.240D-02
 Coeff:      0.605D-02 0.196D-01-0.532D-02-0.268D-01-0.187D-01 0.126D-01
 Coeff:      0.101D+00 0.127D+00-0.271D+00-0.297D+00 0.373D+00 0.985D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.48D-07 MaxDP=7.08D-05 DE=-2.02D-10 OVMax= 4.38D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.54D-08    CP:  9.82D-01  1.11D+00  7.61D-01  1.19D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.79D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.22D+00
 E= -3055.56797965681     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 1.65D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.56797965681     IErMin=19 ErrMin= 1.65D-08
 ErrMax= 1.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 4.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.269D-07-0.560D-04 0.157D-04 0.476D-03 0.712D-03-0.105D-04
 Coeff-Com: -0.642D-02-0.808D-02 0.804D-02 0.150D-01 0.144D-02-0.410D-01
 Coeff-Com: -0.334D-01 0.953D-01 0.188D+00-0.213D+00-0.230D+00 0.339D+00
 Coeff-Com:  0.884D+00
 Coeff:     -0.269D-07-0.560D-04 0.157D-04 0.476D-03 0.712D-03-0.105D-04
 Coeff:     -0.642D-02-0.808D-02 0.804D-02 0.150D-01 0.144D-02-0.410D-01
 Coeff:     -0.334D-01 0.953D-01 0.188D+00-0.213D+00-0.230D+00 0.339D+00
 Coeff:      0.884D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.18D-08 MaxDP=1.72D-05 DE= 5.46D-12 OVMax= 1.13D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  9.82D-01  1.11D+00  7.61D-01  1.19D+00  2.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.94D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.24D+00  1.35D+00
 E= -3055.56797965684     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 1.12D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56797965684     IErMin=20 ErrMin= 1.12D-08
 ErrMax= 1.12D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.609D-07-0.319D-04 0.250D-05 0.206D-03 0.403D-03 0.417D-03
 Coeff-Com: -0.203D-02-0.476D-02 0.224D-02 0.703D-02 0.352D-02-0.874D-02
 Coeff-Com: -0.233D-01-0.774D-02 0.760D-01 0.232D-01-0.102D+00-0.130D+00
 Coeff-Com:  0.139D+00 0.103D+01
 Coeff:      0.609D-07-0.319D-04 0.250D-05 0.206D-03 0.403D-03 0.417D-03
 Coeff:     -0.203D-02-0.476D-02 0.224D-02 0.703D-02 0.352D-02-0.874D-02
 Coeff:     -0.233D-01-0.774D-02 0.760D-01 0.232D-01-0.102D+00-0.130D+00
 Coeff:      0.139D+00 0.103D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.01D-08 MaxDP=3.46D-06 DE=-3.73D-11 OVMax= 4.50D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.56797965724     Delta-E=       -0.000000000401 Rises=F Damp=F
 DIIS: error= 9.24D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.56797965724     IErMin=20 ErrMin= 9.24D-09
 ErrMax= 9.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-13 BMatP= 2.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-05-0.277D-05-0.833D-04-0.110D-03 0.189D-04 0.120D-02
 Coeff-Com:  0.119D-02-0.133D-02-0.264D-02-0.373D-04 0.783D-02 0.532D-02
 Coeff-Com: -0.205D-01-0.346D-01 0.472D-01 0.406D-01-0.795D-01-0.174D+00
 Coeff-Com:  0.700D-01 0.114D+01
 Coeff:      0.898D-05-0.277D-05-0.833D-04-0.110D-03 0.189D-04 0.120D-02
 Coeff:      0.119D-02-0.133D-02-0.264D-02-0.373D-04 0.783D-02 0.532D-02
 Coeff:     -0.205D-01-0.346D-01 0.472D-01 0.406D-01-0.795D-01-0.174D+00
 Coeff:      0.700D-01 0.114D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.36D-08 MaxDP=3.75D-06 DE=-4.01D-10 OVMax= 3.18D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.86D-08    CP:  1.00D+00
 E= -3055.56797965717     Delta-E=        0.000000000072 Rises=F Damp=F
 DIIS: error= 7.84D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.56797965724     IErMin=20 ErrMin= 7.84D-09
 ErrMax= 7.84D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.13D-14 BMatP= 1.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.114D-05-0.631D-05-0.237D-04 0.903D-05 0.943D-04 0.369D-03
 Coeff-Com: -0.105D-03-0.640D-03-0.439D-03 0.431D-03 0.465D-02 0.546D-02
 Coeff-Com: -0.170D-01-0.174D-01 0.324D-01 0.713D-01-0.593D-01-0.596D+00
 Coeff-Com: -0.103D-01 0.159D+01
 Coeff:     -0.114D-05-0.631D-05-0.237D-04 0.903D-05 0.943D-04 0.369D-03
 Coeff:     -0.105D-03-0.640D-03-0.439D-03 0.431D-03 0.465D-02 0.546D-02
 Coeff:     -0.170D-01-0.174D-01 0.324D-01 0.713D-01-0.593D-01-0.596D+00
 Coeff:     -0.103D-01 0.159D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.63D-08 MaxDP=3.27D-06 DE= 7.19D-11 OVMax= 4.53D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  4.90D-09    CP:  1.00D+00  1.54D+00
 E= -3055.56797965701     Delta-E=        0.000000000159 Rises=F Damp=F
 DIIS: error= 5.97D-09 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.56797965724     IErMin=20 ErrMin= 5.97D-09
 ErrMax= 5.97D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-14 BMatP= 9.13D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.80D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.80D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.07D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.14D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.14D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.359D-04 0.182D-03-0.155D-03-0.187D-02-0.490D-03 0.859D-02
 Coeff-Com:  0.128D-01-0.216D-01-0.182D-01 0.371D-01 0.882D-01-0.245D-01
 Coeff-Com: -0.698D+00-0.148D+00 0.177D+01
 Coeff:     -0.359D-04 0.182D-03-0.155D-03-0.187D-02-0.490D-03 0.859D-02
 Coeff:      0.128D-01-0.216D-01-0.182D-01 0.371D-01 0.882D-01-0.245D-01
 Coeff:     -0.698D+00-0.148D+00 0.177D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.13D-08 MaxDP=6.37D-06 DE= 1.59D-10 OVMax= 5.50D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  5.46D-09    CP:  1.00D+00  1.19D+00  3.00D+00
 E= -3055.56797965722     Delta-E=       -0.000000000202 Rises=F Damp=F
 DIIS: error= 3.79D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.56797965724     IErMin=16 ErrMin= 3.79D-09
 ErrMax= 3.79D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-14 BMatP= 5.32D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.22D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.143D-03-0.108D-03-0.642D-03-0.485D-03 0.202D-02 0.433D-02
 Coeff-Com: -0.580D-02-0.775D-02 0.769D-02 0.569D-01 0.156D+00-0.160D+00
 Coeff-Com: -0.814D+00 0.340D+00 0.142D+01
 Coeff:      0.143D-03-0.108D-03-0.642D-03-0.485D-03 0.202D-02 0.433D-02
 Coeff:     -0.580D-02-0.775D-02 0.769D-02 0.569D-01 0.156D+00-0.160D+00
 Coeff:     -0.814D+00 0.340D+00 0.142D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.53D-08 MaxDP=4.54D-06 DE=-2.02D-10 OVMax= 5.02D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.33D-09    CP:  1.00D+00  1.13D+00  3.00D+00  2.29D+00
 E= -3055.56797965710     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 1.66D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.56797965724     IErMin=16 ErrMin= 1.66D-09
 ErrMax= 1.66D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-15 BMatP= 2.33D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.48D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.253D-04 0.295D-03-0.904D-03-0.284D-02 0.232D-02 0.842D-02
 Coeff-Com: -0.512D-02-0.271D-01-0.581D-02 0.149D+00 0.175D+00-0.427D+00
 Coeff-Com: -0.379D+00 0.636D+00 0.876D+00
 Coeff:     -0.253D-04 0.295D-03-0.904D-03-0.284D-02 0.232D-02 0.842D-02
 Coeff:     -0.512D-02-0.271D-01-0.581D-02 0.149D+00 0.175D+00-0.427D+00
 Coeff:     -0.379D+00 0.636D+00 0.876D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.99D-09 MaxDP=1.95D-06 DE= 1.20D-10 OVMax= 1.91D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.51D-09    CP:  1.00D+00  1.20D+00  3.00D+00  2.81D+00  1.22D+00
 E= -3055.56797965728     Delta-E=       -0.000000000185 Rises=F Damp=F
 DIIS: error= 8.88D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.56797965728     IErMin=16 ErrMin= 8.88D-10
 ErrMax= 8.88D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-15 BMatP= 9.37D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.84D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.110D-03 0.189D-03-0.172D-04-0.131D-02 0.161D-03 0.205D-02
 Coeff-Com:  0.198D-02-0.744D-02-0.368D-01-0.267D-01 0.265D+00-0.648D-02
 Coeff-Com: -0.528D+00-0.872D-01 0.142D+01
 Coeff:      0.110D-03 0.189D-03-0.172D-04-0.131D-02 0.161D-03 0.205D-02
 Coeff:      0.198D-02-0.744D-02-0.368D-01-0.267D-01 0.265D+00-0.648D-02
 Coeff:     -0.528D+00-0.872D-01 0.142D+01
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.03D-09 MaxDP=1.70D-06 DE=-1.85D-10 OVMax= 9.19D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.50D-09    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  1.26D+00
                    CP:  1.95D+00
 E= -3055.56797965708     Delta-E=        0.000000000204 Rises=F Damp=F
 DIIS: error= 4.62D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=15 EnMin= -3055.56797965728     IErMin=16 ErrMin= 4.62D-10
 ErrMax= 4.62D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.54D-16 BMatP= 1.99D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.49D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.252D-03 0.680D-03-0.106D-02-0.160D-02 0.168D-02 0.567D-02
 Coeff-Com: -0.208D-02-0.409D-01-0.337D-01 0.175D+00 0.538D-01-0.305D+00
 Coeff-Com: -0.188D+00 0.487D+00 0.849D+00
 Coeff:      0.252D-03 0.680D-03-0.106D-02-0.160D-02 0.168D-02 0.567D-02
 Coeff:     -0.208D-02-0.409D-01-0.337D-01 0.175D+00 0.538D-01-0.305D+00
 Coeff:     -0.188D+00 0.487D+00 0.849D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.22D-09 MaxDP=3.94D-07 DE= 2.04D-10 OVMax= 2.38D-08

 Error on total polarization charges =  0.01378
 SCF Done:  E(UBHandHLYP) =  -3055.56797966     A.U. after   27 cycles
            NFock= 27  Conv=0.12D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044887605325D+03 PE=-1.231687141690D+04 EE= 3.657390775544D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  7 20:18:02 2022, MaxMem=  1073741824 cpu:      8815.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.14179835D+03


 **** Warning!!: The largest beta MO coefficient is  0.13660025D+03

 Leave Link  801 at Thu Jul  7 20:18:02 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 20:18:04 2022, MaxMem=  1073741824 cpu:        20.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 20:18:06 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     258
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 20:30:34 2022, MaxMem=  1073741824 cpu:     11928.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.47D+02 2.20D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 9.74D+00 4.46D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.91D-01 1.57D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.91D-03 5.72D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.14D-05 6.98D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.83D-07 4.55D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-09 3.83D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.34D-11 4.72D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.03D-13 2.82D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.27D-14 5.20D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 8.92D-14 3.82D-08.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 1.95D-15 2.78D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   931 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  7 21:35:24 2022, MaxMem=  1073741824 cpu:     62110.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     258
 Leave Link  701 at Thu Jul  7 21:35:44 2022, MaxMem=  1073741824 cpu:       303.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  7 21:35:44 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  7 21:44:18 2022, MaxMem=  1073741824 cpu:      8221.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.22724535D+00 2.35570580D+00 2.95164391D+00
 Polarizability= 2.33377363D+02 3.86923140D+00 2.24903586D+02
                 1.04552143D+00 9.61824567D-01 1.98133795D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000538280    0.000498642   -0.003927022
      2        6           0.000792618   -0.000042339    0.001820039
      3        6           0.001748711   -0.000072220    0.000692944
      4        6          -0.000047990    0.000479472   -0.000802903
      5        6          -0.000479737   -0.001298266    0.000289086
      6        7           0.003083478   -0.005365721    0.002659492
      7        8          -0.000625487   -0.001503184    0.001078422
      8        8           0.000876690   -0.001111279   -0.001920938
      9        1          -0.000188426    0.000096334   -0.000107947
     10        1          -0.000082703   -0.000297552    0.000069435
     11        1           0.000011754   -0.000261204   -0.000136963
     12        1           0.000991475    0.000680040    0.000409413
     13        1          -0.000127018    0.000317971   -0.000375242
     14        1           0.000104772   -0.000557326    0.000345444
     15        1          -0.000534180    0.000658885   -0.000307853
     16        1          -0.000089324   -0.000324853   -0.001101608
     17        6           0.000870837   -0.000601105   -0.001807605
     18        6           0.000309736   -0.000169978   -0.000021080
     19        8          -0.001657648    0.000552305    0.001546499
     20        8          -0.000332531    0.000394806    0.000235180
     21        1          -0.000172872    0.000038359    0.000034590
     22        7           0.000201926    0.001309957   -0.001424121
     23        6           0.000196276    0.000334157   -0.000004234
     24        1          -0.000197871    0.000452857    0.000323187
     25        6          -0.000002212   -0.000198880    0.000117160
     26        1          -0.000029677   -0.000594154   -0.000488382
     27        1          -0.000096695    0.000637519   -0.000127406
     28        6          -0.000036178   -0.000255356   -0.000145609
     29        1           0.000284000   -0.000008266    0.000483265
     30        1          -0.000442864   -0.000121539   -0.000004260
     31        1          -0.000368331    0.000303235    0.000362669
     32        1           0.000136695   -0.000185630   -0.000141124
     33        1           0.000152041    0.000124126    0.000023032
     34       29          -0.000348784   -0.002294530    0.004467242
     35       17          -0.000338233   -0.000246906   -0.000449255
     36        8          -0.001301266    0.000363092   -0.001165508
     37        8          -0.006551505    0.005688401    0.002620208
     38        1           0.000247902   -0.000290895    0.000131074
     39        1           0.000170147   -0.000694551    0.000605729
     40        1           0.001696522   -0.000324758   -0.000049653
     41        1          -0.000407159    0.001349730    0.001149184
     42        1           0.001059936    0.001791755   -0.003056110
     43        1           0.000984897    0.000748849   -0.001898470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006551505 RMS     0.001363558
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Thu Jul  7 21:44:19 2022, MaxMem=  1073741824 cpu:         8.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.009077336 RMS     0.001382137
 Search for a local minimum.
 Step number   4 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .13821D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00003   0.00031   0.00087   0.00111   0.00148
     Eigenvalues ---    0.00168   0.00263   0.00311   0.00373   0.00391
     Eigenvalues ---    0.00593   0.00691   0.00737   0.00987   0.01175
     Eigenvalues ---    0.01327   0.01411   0.01687   0.01918   0.01994
     Eigenvalues ---    0.02022   0.02125   0.02234   0.02593   0.02808
     Eigenvalues ---    0.03017   0.03344   0.03537   0.03870   0.03989
     Eigenvalues ---    0.04042   0.04248   0.04291   0.04328   0.04359
     Eigenvalues ---    0.04415   0.04507   0.04584   0.04607   0.04871
     Eigenvalues ---    0.05094   0.05120   0.05255   0.05305   0.05532
     Eigenvalues ---    0.05666   0.05871   0.05897   0.06049   0.06117
     Eigenvalues ---    0.06519   0.06623   0.06714   0.06766   0.06988
     Eigenvalues ---    0.07095   0.07265   0.07416   0.07972   0.08171
     Eigenvalues ---    0.08899   0.09300   0.09595   0.09809   0.10412
     Eigenvalues ---    0.10436   0.10698   0.11012   0.11560   0.12903
     Eigenvalues ---    0.13361   0.15096   0.16183   0.17810   0.18813
     Eigenvalues ---    0.19735   0.21454   0.21993   0.23548   0.23931
     Eigenvalues ---    0.24201   0.25107   0.25510   0.26149   0.26651
     Eigenvalues ---    0.27048   0.28154   0.28644   0.29979   0.31037
     Eigenvalues ---    0.32146   0.32621   0.33675   0.35386   0.35736
     Eigenvalues ---    0.35897   0.36083   0.36468   0.36509   0.36661
     Eigenvalues ---    0.36796   0.36918   0.36926   0.37004   0.37134
     Eigenvalues ---    0.37263   0.37580   0.37810   0.39617   0.46079
     Eigenvalues ---    0.46120   0.47188   0.54093   0.54390   0.54636
     Eigenvalues ---    0.55836   0.56256   0.57115   0.57554   0.57559
     Eigenvalues ---    0.86899   0.90380   1.34883
 Eigenvalue     1 is  -2.76D-05 should be greater than     0.000000 Eigenvector:
                         D128      D126      D124      D125      D127
   1                   -0.56561  -0.48026  -0.47522   0.27261   0.26757
                         D129       A76       A77       A72      D131
   1                    0.18221  -0.10758  -0.07951   0.05131  -0.05020
 RFO step:  Lambda=-4.19416397D-03 EMin=-2.76324058D-05
 Quartic linear search produced a step of  0.16681.
 Iteration  1 RMS(Cart)=  0.09327576 RMS(Int)=  0.00207959
 Iteration  2 RMS(Cart)=  0.00516793 RMS(Int)=  0.00031943
 Iteration  3 RMS(Cart)=  0.00001052 RMS(Int)=  0.00031939
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00031939
 ITry= 1 IFail=0 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84109   0.00322   0.00014   0.00347   0.00362   2.84471
    R2        2.45323   0.00173   0.00023   0.00085   0.00108   2.45430
    R3        2.29967   0.00040  -0.00018  -0.00006  -0.00024   2.29942
    R4        2.94340   0.00069   0.00011  -0.00108  -0.00095   2.94245
    R5        2.81249   0.00321  -0.00028   0.00439   0.00412   2.81662
    R6        2.04716  -0.00087   0.00001  -0.00235  -0.00234   2.04482
    R7        2.89878  -0.00061  -0.00023  -0.00302  -0.00325   2.89553
    R8        2.04552   0.00018  -0.00001   0.00032   0.00032   2.04584
    R9        2.04914  -0.00103   0.00001  -0.00124  -0.00123   2.04791
   R10        2.86183  -0.00041   0.00007  -0.00092  -0.00086   2.86097
   R11        2.04705  -0.00002  -0.00001  -0.00026  -0.00026   2.04679
   R12        2.05073  -0.00010  -0.00008  -0.00020  -0.00028   2.05045
   R13        2.83248  -0.00114   0.00004   0.00060   0.00063   2.83311
   R14        2.04235   0.00003  -0.00005   0.00028   0.00023   2.04258
   R15        2.04617   0.00029   0.00007   0.00037   0.00044   2.04660
   R16        1.97381   0.00741   0.00015  -0.00520  -0.00505   1.96876
   R17        1.91881  -0.00148  -0.00024  -0.00305  -0.00329   1.91552
   R18        1.81597   0.00039   0.00019   0.00037   0.00055   1.81652
   R19        3.77185   0.00264  -0.00042   0.00189   0.00148   3.77333
   R20        2.83524  -0.00067  -0.00013  -0.00153  -0.00165   2.83358
   R21        2.30402  -0.00141   0.00015  -0.00162  -0.00147   2.30255
   R22        2.45851   0.00058  -0.00023   0.00269   0.00246   2.46097
   R23        2.78815   0.00085   0.00000  -0.00155  -0.00152   2.78663
   R24        2.86838   0.00027   0.00010   0.00316   0.00327   2.87165
   R25        2.06019   0.00001  -0.00002  -0.00033  -0.00035   2.05984
   R26        1.82164  -0.00010   0.00000  -0.00039  -0.00039   1.82125
   R27        2.81693   0.00015   0.00014  -0.00201  -0.00188   2.81506
   R28        1.91461   0.00034   0.00006   0.00088   0.00095   1.91556
   R29        3.79464   0.00155   0.00076  -0.00357  -0.00280   3.79184
   R30        2.92654  -0.00053  -0.00012  -0.00074  -0.00089   2.92565
   R31        2.04411   0.00011   0.00003   0.00008   0.00011   2.04423
   R32        2.04718  -0.00019   0.00006  -0.00058  -0.00052   2.04666
   R33        2.90586  -0.00026  -0.00010   0.00068   0.00058   2.90644
   R34        2.04765  -0.00001   0.00000  -0.00008  -0.00008   2.04758
   R35        2.05046   0.00009  -0.00001   0.00004   0.00003   2.05049
   R36        2.05298   0.00046   0.00001   0.00135   0.00136   2.05434
   R37        2.04696  -0.00013  -0.00002  -0.00045  -0.00047   2.04649
   R38        4.27766  -0.00016  -0.00065  -0.00973  -0.01038   4.26729
   R39        3.87985   0.00020  -0.00143   0.01287   0.01144   3.89129
   R40        1.80928   0.00003   0.00001   0.00039   0.00040   1.80968
   R41        1.80935  -0.00065   0.00003  -0.00057  -0.00053   1.80882
   R42        1.80744  -0.00047  -0.00008  -0.00136  -0.00144   1.80600
   R43        1.81902  -0.00031   0.00054  -0.00072  -0.00018   1.81883
   R44        3.06558   0.00908   0.00544   0.18276   0.18820   3.25378
    A1        2.06859  -0.00088   0.00041   0.00783   0.00793   2.07653
    A2        2.11187   0.00470  -0.00078  -0.00330  -0.00438   2.10749
    A3        2.09788  -0.00363   0.00061  -0.00058  -0.00028   2.09760
    A4        1.92912   0.00102   0.00137   0.02111   0.02249   1.95161
    A5        1.94002   0.00351  -0.00020  -0.00130  -0.00161   1.93841
    A6        1.92918  -0.00247  -0.00030  -0.00980  -0.01006   1.91912
    A7        1.83779  -0.00189  -0.00005  -0.00123  -0.00132   1.83648
    A8        1.94225   0.00024  -0.00075  -0.00839  -0.00912   1.93313
    A9        1.88325  -0.00033  -0.00010  -0.00052  -0.00066   1.88259
   A10        1.83011   0.00179   0.00006   0.00221   0.00229   1.83240
   A11        1.89219  -0.00022  -0.00011  -0.00042  -0.00053   1.89166
   A12        1.95430  -0.00057   0.00007  -0.00055  -0.00049   1.95382
   A13        1.94318  -0.00094  -0.00010   0.00152   0.00141   1.94460
   A14        1.96160  -0.00035   0.00017  -0.00411  -0.00394   1.95765
   A15        1.88205   0.00027  -0.00010   0.00144   0.00134   1.88338
   A16        1.82214  -0.00153  -0.00009  -0.00346  -0.00355   1.81859
   A17        1.95004  -0.00015   0.00004   0.00197   0.00201   1.95205
   A18        1.93698   0.00093  -0.00012  -0.00080  -0.00092   1.93606
   A19        1.94405   0.00017   0.00016   0.00242   0.00258   1.94663
   A20        1.92056   0.00085  -0.00014  -0.00113  -0.00127   1.91929
   A21        1.89010  -0.00025   0.00014   0.00086   0.00100   1.89110
   A22        1.78291   0.00133  -0.00004   0.00128   0.00121   1.78411
   A23        2.01184   0.00018  -0.00015  -0.00323  -0.00339   2.00845
   A24        1.96116  -0.00086   0.00019   0.00335   0.00355   1.96471
   A25        1.89149  -0.00083  -0.00009   0.00147   0.00139   1.89289
   A26        1.88800  -0.00015  -0.00002  -0.00429  -0.00431   1.88369
   A27        1.91898   0.00034   0.00010   0.00114   0.00123   1.92021
   A28        1.86468  -0.00045  -0.00020  -0.00442  -0.00460   1.86008
   A29        1.96793   0.00537   0.00165   0.00851   0.01010   1.97803
   A30        1.94058  -0.00117  -0.00043   0.00146   0.00088   1.94146
   A31        1.87414  -0.00359  -0.00122  -0.00737  -0.00857   1.86557
   A32        1.96365   0.00001  -0.00027  -0.01110  -0.01136   1.95229
   A33        1.85364  -0.00014   0.00049   0.01249   0.01288   1.86653
   A34        2.00030   0.00127   0.00117   0.00378   0.00496   2.00525
   A35        2.28386  -0.00124   0.00786   0.01300   0.02086   2.30473
   A36        2.09426   0.00117  -0.00010   0.00439   0.00425   2.09852
   A37        2.02024  -0.00101  -0.00012  -0.00484  -0.00500   2.01523
   A38        2.16685  -0.00010   0.00024   0.00138   0.00158   2.16843
   A39        1.89721   0.00112   0.00049  -0.00157  -0.00111   1.89610
   A40        2.13796  -0.00142  -0.00080  -0.00924  -0.01001   2.12796
   A41        1.82419   0.00054   0.00009   0.00764   0.00774   1.83194
   A42        1.81779   0.00010  -0.00003  -0.00089  -0.00099   1.81680
   A43        1.87136  -0.00038   0.00008   0.00077   0.00085   1.87221
   A44        1.90247   0.00011   0.00026   0.00411   0.00438   1.90685
   A45        1.93560   0.00024   0.00044   0.00052   0.00096   1.93656
   A46        1.81939  -0.00068  -0.00011  -0.00176  -0.00196   1.81744
   A47        1.87094  -0.00042  -0.00025  -0.00146  -0.00173   1.86921
   A48        1.92934   0.00263   0.00128   0.00776   0.00900   1.93834
   A49        1.84734   0.00037   0.00003   0.00255   0.00261   1.84996
   A50        2.23372  -0.00219  -0.00095  -0.01427  -0.01514   2.21859
   A51        1.73575   0.00040  -0.00002   0.00887   0.00884   1.74459
   A52        1.84280   0.00054   0.00011   0.00065   0.00057   1.84337
   A53        1.88733  -0.00001  -0.00001   0.00321   0.00326   1.89060
   A54        1.90363  -0.00015  -0.00006  -0.00029  -0.00030   1.90332
   A55        1.97769  -0.00050  -0.00001   0.00265   0.00265   1.98035
   A56        1.95610   0.00008   0.00000  -0.00439  -0.00432   1.95177
   A57        1.89363   0.00006  -0.00003  -0.00155  -0.00160   1.89203
   A58        1.84103   0.00006  -0.00004   0.00070   0.00049   1.84151
   A59        1.95526  -0.00005  -0.00003  -0.00077  -0.00075   1.95451
   A60        1.91409  -0.00001   0.00006   0.00014   0.00024   1.91433
   A61        1.95733  -0.00002  -0.00008  -0.00221  -0.00224   1.95508
   A62        1.91645  -0.00001   0.00005   0.00207   0.00217   1.91862
   A63        1.87971   0.00004   0.00005   0.00017   0.00019   1.87990
   A64        1.75520  -0.00004   0.00014   0.00503   0.00506   1.76026
   A65        1.92143   0.00003  -0.00009  -0.00125  -0.00130   1.92013
   A66        1.97065   0.00009  -0.00001  -0.00106  -0.00105   1.96960
   A67        1.94629   0.00029  -0.00006  -0.00103  -0.00107   1.94522
   A68        1.97323  -0.00030   0.00005   0.00009   0.00019   1.97341
   A69        1.89479  -0.00004  -0.00003  -0.00148  -0.00154   1.89325
   A70        2.76330   0.00201  -0.00291   0.00395   0.00081   2.76411
   A71        1.62691  -0.00034   0.00101   0.02089   0.02248   1.64939
   A72        1.55754   0.00025  -0.00064  -0.00111  -0.00097   1.55658
   A73        1.63684  -0.00002  -0.00023   0.01559   0.01402   1.65086
   A74        1.63686  -0.00054  -0.00049  -0.01227  -0.01361   1.62324
   A75        2.66799  -0.00073   0.00476  -0.07033  -0.06552   2.60248
   A76        2.15106  -0.00007  -0.00003  -0.01350  -0.01605   2.13501
   A77        2.19633  -0.00046  -0.00169  -0.02206  -0.02625   2.17008
   A78        1.88657   0.00038   0.00030  -0.00050  -0.00298   1.88359
   A79        1.85167  -0.00014  -0.00077   0.00703   0.00655   1.85822
   A80        2.20291  -0.00222  -0.00447  -0.06319  -0.06758   2.13532
   A81        1.96260   0.00311   0.00700   0.03784   0.04502   2.00762
   A82        2.73520  -0.00091  -0.00528   0.00735   0.00207   2.73727
    D1        1.53892   0.00034  -0.01024   0.00800  -0.00227   1.53665
    D2       -2.71006   0.00079  -0.00957   0.01877   0.00924  -2.70082
    D3       -0.61923   0.00104  -0.01002   0.01080   0.00081  -0.61841
    D4       -1.49725  -0.00152  -0.01272  -0.03474  -0.04751  -1.54476
    D5        0.53696  -0.00107  -0.01206  -0.02396  -0.03601   0.50095
    D6        2.62780  -0.00082  -0.01251  -0.03193  -0.04443   2.58336
    D7        0.17055  -0.00187  -0.00421  -0.07018  -0.07447   0.09608
    D8       -3.07560   0.00049  -0.00185  -0.02797  -0.02975  -3.10535
    D9        2.90729   0.00419  -0.00057   0.10782   0.10716   3.01445
   D10       -0.12712   0.00212  -0.00308   0.06388   0.06088  -0.06623
   D11        2.07222   0.00273   0.00125   0.00789   0.00917   2.08140
   D12       -2.13373   0.00248   0.00111   0.01062   0.01177  -2.12196
   D13       -0.05955   0.00233   0.00096   0.01179   0.01278  -0.04677
   D14       -0.02443  -0.00089   0.00079  -0.00110  -0.00031  -0.02475
   D15        2.05280  -0.00114   0.00066   0.00163   0.00228   2.05508
   D16       -2.15620  -0.00129   0.00051   0.00280   0.00329  -2.15291
   D17       -2.06038   0.00046   0.00131   0.00443   0.00573  -2.05465
   D18        0.01685   0.00021   0.00118   0.00716   0.00832   0.02517
   D19        2.09104   0.00006   0.00102   0.00833   0.00933   2.10037
   D20       -2.49668  -0.00159  -0.00239  -0.02617  -0.02853  -2.52521
   D21       -0.44183  -0.00324  -0.00309  -0.03319  -0.03628  -0.47811
   D22        1.63779  -0.00059  -0.00166  -0.01043  -0.01207   1.62573
   D23       -0.40723   0.00038  -0.00089  -0.00230  -0.00318  -0.41041
   D24        1.64761  -0.00127  -0.00158  -0.00932  -0.01092   1.63669
   D25       -2.55595   0.00139  -0.00015   0.01344   0.01329  -2.54266
   D26        1.66857  -0.00048  -0.00183  -0.01292  -0.01473   1.65383
   D27       -2.55978  -0.00213  -0.00253  -0.01994  -0.02248  -2.58226
   D28       -0.48015   0.00052  -0.00110   0.00281   0.00173  -0.47842
   D29        0.43778   0.00084  -0.00042   0.00440   0.00398   0.44176
   D30        2.54099   0.00003  -0.00027   0.00623   0.00596   2.54695
   D31       -1.63070   0.00025  -0.00015   0.00812   0.00798  -1.62272
   D32       -1.60481   0.00054  -0.00029   0.00287   0.00258  -1.60223
   D33        0.49840  -0.00027  -0.00013   0.00470   0.00457   0.50296
   D34        2.60990  -0.00005  -0.00001   0.00660   0.00658   2.61648
   D35        2.56479   0.00112  -0.00020   0.00283   0.00263   2.56742
   D36       -1.61519   0.00030  -0.00004   0.00465   0.00461  -1.61057
   D37        0.49632   0.00052   0.00008   0.00655   0.00663   0.50295
   D38       -0.68175  -0.00116  -0.00012  -0.00706  -0.00718  -0.68894
   D39       -2.72856  -0.00110   0.00009  -0.00809  -0.00799  -2.73655
   D40        1.33755  -0.00096  -0.00008  -0.00989  -0.00997   1.32758
   D41       -2.78896  -0.00013  -0.00019  -0.00860  -0.00879  -2.79775
   D42        1.44743  -0.00008   0.00002  -0.00962  -0.00960   1.43782
   D43       -0.76965   0.00006  -0.00015  -0.01143  -0.01158  -0.78123
   D44        1.39788  -0.00050  -0.00037  -0.01050  -0.01087   1.38700
   D45       -0.64892  -0.00044  -0.00017  -0.01152  -0.01169  -0.66061
   D46       -2.86600  -0.00030  -0.00034  -0.01333  -0.01366  -2.87967
   D47        0.68222   0.00098   0.00065   0.00604   0.00669   0.68891
   D48       -1.43328  -0.00316  -0.00052   0.00243   0.00192  -1.43135
   D49        2.81652  -0.00078  -0.00020  -0.00203  -0.00221   2.81431
   D50        2.81357   0.00151   0.00041   0.00367   0.00408   2.81765
   D51        0.69807  -0.00263  -0.00076   0.00007  -0.00069   0.69738
   D52       -1.33531  -0.00025  -0.00044  -0.00439  -0.00483  -1.34014
   D53       -1.38966   0.00137   0.00046   0.00343   0.00390  -1.38576
   D54        2.77802  -0.00278  -0.00070  -0.00017  -0.00087   2.77716
   D55        0.74464  -0.00039  -0.00038  -0.00463  -0.00501   0.73963
   D56       -2.04044  -0.00033  -0.00020  -0.01603  -0.01615  -2.05659
   D57        0.00883  -0.00010  -0.00027  -0.02128  -0.02154  -0.01271
   D58        2.11331  -0.00204  -0.00097  -0.03144  -0.03249   2.08082
   D59       -2.94752   0.00092  -0.00437   0.10953   0.10519  -2.84234
   D60        1.43881   0.00006  -0.00376   0.00550   0.00188   1.44069
   D61       -1.23080   0.00079  -0.00856   0.07459   0.06584  -1.16496
   D62        0.53804  -0.00092  -0.00023  -0.04273  -0.04298   0.49507
   D63        2.65765  -0.00084  -0.00044  -0.05276  -0.05318   2.60447
   D64       -1.45580  -0.00124  -0.00058  -0.04666  -0.04725  -1.50305
   D65       -2.66600   0.00015   0.00020  -0.02689  -0.02669  -2.69269
   D66       -0.54639   0.00023   0.00000  -0.03692  -0.03690  -0.58328
   D67        1.62335  -0.00017  -0.00015  -0.03081  -0.03097   1.59238
   D68       -3.06412  -0.00065  -0.00020  -0.01030  -0.01049  -3.07460
   D69        0.01212   0.00052   0.00024   0.00639   0.00663   0.01874
   D70        3.05326  -0.00104  -0.00069  -0.00552  -0.00623   3.04703
   D71        1.09975  -0.00098  -0.00058  -0.00704  -0.00762   1.09213
   D72       -0.77527  -0.00240  -0.00100  -0.02001  -0.02102  -0.79629
   D73        0.74785  -0.00006   0.00000   0.00753   0.00749   0.75533
   D74       -1.20566  -0.00001   0.00011   0.00602   0.00610  -1.19957
   D75       -3.08068  -0.00142  -0.00031  -0.00695  -0.00730  -3.08798
   D76       -1.26715  -0.00007  -0.00032   0.00296   0.00263  -1.26452
   D77        3.06253  -0.00001  -0.00021   0.00145   0.00124   3.06377
   D78        1.18751  -0.00143  -0.00063  -0.01152  -0.01216   1.17535
   D79       -2.91504  -0.00066   0.00004   0.02159   0.02164  -2.89341
   D80       -0.86010  -0.00034   0.00002   0.02248   0.02248  -0.83762
   D81        1.26058  -0.00032  -0.00010   0.01895   0.01885   1.27943
   D82       -0.75866  -0.00005   0.00012   0.01188   0.01204  -0.74662
   D83        1.29628   0.00027   0.00009   0.01278   0.01288   1.30916
   D84       -2.86623   0.00029  -0.00002   0.00924   0.00926  -2.85697
   D85        1.23433  -0.00039   0.00031   0.01410   0.01442   1.24875
   D86       -2.99392  -0.00007   0.00028   0.01499   0.01526  -2.97866
   D87       -0.87324  -0.00005   0.00017   0.01146   0.01164  -0.86160
   D88       -0.41895  -0.00010  -0.00025  -0.02532  -0.02557  -0.44453
   D89       -2.54094   0.00020  -0.00029  -0.03050  -0.03076  -2.57170
   D90        1.68616   0.00021  -0.00022  -0.03030  -0.03052   1.65564
   D91        1.55153  -0.00071  -0.00057  -0.02666  -0.02728   1.52425
   D92       -0.57046  -0.00041  -0.00061  -0.03184  -0.03246  -0.60293
   D93       -2.62654  -0.00039  -0.00054  -0.03164  -0.03222  -2.65877
   D94       -2.70730  -0.00129  -0.00123  -0.02119  -0.02246  -2.72976
   D95        1.45390  -0.00099  -0.00127  -0.02636  -0.02764   1.42625
   D96       -0.60218  -0.00097  -0.00120  -0.02617  -0.02741  -0.62959
   D97        0.75679  -0.00010  -0.00139  -0.06739  -0.06875   0.68805
   D98        2.65185   0.00071  -0.00180   0.03769   0.03610   2.68795
   D99       -0.94488  -0.00020   0.00295  -0.03466  -0.03178  -0.97666
   D100       3.00396  -0.00026  -0.00096  -0.07606  -0.07707   2.92689
   D101      -1.38417   0.00056  -0.00137   0.02901   0.02778  -1.35639
   D102       1.30228  -0.00036   0.00338  -0.04333  -0.04010   1.26219
   D103      -1.20646  -0.00070  -0.00153  -0.07257  -0.07417  -1.28063
   D104       0.68859   0.00011  -0.00194   0.03250   0.03068   0.71927
   D105      -2.90814  -0.00080   0.00281  -0.03984  -0.03720  -2.94533
   D106      -0.05284   0.00021   0.00034   0.03210   0.03243  -0.02042
   D107      -2.18703   0.00023   0.00048   0.03480   0.03530  -2.15173
   D108       2.00993   0.00023   0.00041   0.03499   0.03538   2.04531
   D109       2.00961   0.00027   0.00039   0.03788   0.03824   2.04784
   D110      -0.12457   0.00029   0.00053   0.04057   0.04110  -0.08347
   D111      -2.21080   0.00029   0.00046   0.04076   0.04118  -2.16961
   D112      -2.12332   0.00002   0.00035   0.03442   0.03476  -2.08855
   D113       2.02569   0.00004   0.00049   0.03712   0.03763   2.06332
   D114      -0.06054   0.00004   0.00041   0.03730   0.03771  -0.02283
   D115       0.48359  -0.00009  -0.00029  -0.02651  -0.02679   0.45680
   D116      -1.55298  -0.00022  -0.00024  -0.02735  -0.02757  -1.58055
   D117       2.58931  -0.00016  -0.00019  -0.02468  -0.02487   2.56444
   D118       2.61644  -0.00013  -0.00040  -0.02828  -0.02870   2.58774
   D119       0.57987  -0.00026  -0.00035  -0.02912  -0.02948   0.55039
   D120      -1.56102  -0.00020  -0.00030  -0.02645  -0.02678  -1.58780
   D121      -1.57760  -0.00011  -0.00036  -0.02811  -0.02845  -1.60605
   D122       2.66901  -0.00023  -0.00031  -0.02894  -0.02923   2.63978
   D123       0.52812  -0.00017  -0.00026  -0.02627  -0.02653   0.50159
   D124       2.02018  -0.00100  -0.00042  -0.02499  -0.02536   1.99482
   D125      -0.74931  -0.00052   0.00501   0.10703   0.11142  -0.63788
   D126      -1.49634   0.00100  -0.00353  -0.02277  -0.02621  -1.52255
   D127       2.01736   0.00148   0.00189   0.10925   0.11058   2.12794
   D128       0.35211  -0.00059  -0.00215  -0.05632  -0.05762   0.29448
   D129      -2.41738  -0.00012   0.00327   0.07570   0.07916  -2.33822
   D130      -2.47279   0.00032   0.00047   0.04795   0.04825  -2.42454
   D131      -1.77392   0.00177   0.00692   0.07960   0.08625  -1.68768
   D132       2.19840   0.00047   0.00408   0.09313   0.09748   2.29587
         Item               Value     Threshold  Converged?
 Maximum Force            0.009077     0.000450     NO 
 RMS     Force            0.001382     0.000300     NO 
 Maximum Displacement     0.426144     0.001800     NO 
 RMS     Displacement     0.093851     0.001200     NO 
 Predicted change in Energy=-2.992979D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 21:44:19 2022, MaxMem=  1073741824 cpu:         4.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.170567   -1.252628   -0.317644
      2          6           0        3.583892   -0.740942   -0.235281
      3          6           0        3.945638    0.158591   -1.453671
      4          6           0        4.288016    1.524625   -0.849924
      5          6           0        4.732282    1.205823    0.561836
      6          7           0        3.770203    0.127710    0.961501
      7          8           0        1.938965   -2.361760   -0.952440
      8          8           0        1.247947   -0.609309    0.146598
      9          1           0        5.067990    2.027864   -1.408070
     10          1           0        3.414707    2.168167   -0.827125
     11          1           0        4.799564   -0.276187   -1.957479
     12          1           0        3.132744    0.219334   -2.167768
     13          1           0        4.643455    2.021659    1.265281
     14          1           0        5.732056    0.791129    0.599331
     15          1           0        4.273072   -1.571125   -0.153413
     16          1           0        2.723999   -2.823463   -1.259968
     17          6           0       -1.890880    1.894182    0.248267
     18          6           0       -2.929950    0.971212   -0.314637
     19          8           0       -0.786902    1.469665    0.540927
     20          8           0       -2.242735    3.144769    0.338742
     21          1           0       -1.509896    3.687332    0.650862
     22          7           0       -2.677810   -0.389280    0.195261
     23          6           0       -3.830783   -1.186268   -0.309279
     24          1           0       -2.782264   -0.354003    1.202917
     25          6           0       -4.981964   -0.171211   -0.512588
     26          1           0       -4.057299   -1.954522    0.417822
     27          1           0       -3.548935   -1.666865   -1.238031
     28          6           0       -4.414174    1.188399   -0.071471
     29          1           0       -5.867043   -0.443627    0.049962
     30          1           0       -5.256001   -0.134729   -1.561852
     31          1           0       -4.595351    1.371150    0.984742
     32          1           0       -4.815803    2.019764   -0.637437
     33          1           0       -2.740152    0.954885   -1.387882
     34         29           0       -0.731423   -0.859081    0.064421
     35         17           0       -0.792034   -2.352880    1.756797
     36          8           0       -0.665349   -0.482875   -1.959024
     37          8           0        1.848189    1.925050    1.612592
     38          1           0       -0.882619   -1.149590   -2.611222
     39          1           0       -0.080216    0.152691   -2.371184
     40          1           0        1.744508    2.278507    2.494447
     41          1           0        0.962833    1.851382    1.242331
     42          1           0        2.894461    0.601793    1.267639
     43          1           0        4.109468   -0.406231    1.753519
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.505355   0.000000
     3  C    2.536331   1.557079   0.000000
     4  C    3.532711   2.450790   1.532248   0.000000
     5  C    3.657848   2.396683   2.403700   1.513960   0.000000
     6  N    2.469895   1.490489   2.421733   2.345371   1.499218
     7  O    1.298760   2.418088   3.260390   4.542306   4.777374
     8  O    1.216802   2.370611   3.229252   3.845615   3.950660
     9  H    4.510623   3.353248   2.180810   1.083114   2.160783
    10  H    3.675499   2.973520   2.170909   1.085051   2.142738
    11  H    3.248711   2.158662   1.082610   2.175152   2.923667
    12  H    2.552531   2.204579   1.083707   2.185212   3.313974
    13  H    4.397929   3.317578   3.369076   2.201697   1.080885
    14  H    4.207374   2.767387   2.793960   2.173386   1.083017
    15  H    2.132825   1.082070   2.188562   3.173172   2.904117
    16  H    1.913579   2.475135   3.228401   4.638983   4.856678
    17  C    5.168948   6.095148   6.322485   6.286601   6.666217
    18  C    5.564238   6.735570   7.016514   7.258915   7.715767
    19  O    4.110310   4.959145   5.300404   5.262346   5.525527
    20  O    6.264597   7.026936   7.101124   6.832898   7.242937
    21  H    6.235945   6.807462   6.829636   6.367531   6.717931
    22  N    4.951282   6.286330   6.847569   7.299190   7.588688
    23  C    6.001722   7.428404   7.974397   8.576488   8.933478
    24  H    5.258343   6.538049   7.251544   7.598175   7.701458
    25  C    7.236446   8.589259   8.983122   9.429856   9.870014
    26  H    6.310299   7.764477   8.486150   9.129947   9.341587
    27  H    5.807874   7.262235   7.716697   8.470775   8.948207
    28  C    7.026950   8.229110   8.535657   8.743406   9.168372
    29  H    8.086580   9.459911   9.945466  10.383113  10.739105
    30  H    7.612599   8.959408   9.206949   9.713319  10.299172
    31  H    7.372793   8.535187   8.964634   9.072143   9.338679
    32  H    7.721411   8.850882   8.994057   9.119750   9.657468
    33  H    5.489415   6.648146   6.733365   7.071715   7.726684
    34  Cu   2.953370   4.327322   5.021470   5.631416   5.862023
    35  Cl   3.780326   5.071040   6.249811   6.901953   6.679099
    36  O    3.365868   4.592814   4.682741   5.458570   6.192000
    37  O    3.731940   3.678969   4.113592   3.489567   3.152676
    38  H    3.820086   5.075609   5.134523   6.081864   6.866104
    39  H    3.355290   4.334322   4.129088   4.824717   5.733397
    40  H    4.534126   4.466746   4.992660   4.268792   3.716508
    41  H    3.677910   3.971578   4.362464   3.942226   3.884400
    42  H    2.544804   2.130029   2.950751   2.697719   2.059271
    43  H    2.960649   2.084128   3.260665   3.246228   2.099219
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.635115   0.000000
     8  O    2.751189   2.180934   0.000000
     9  H    3.302984   5.409917   4.895345   0.000000
    10  H    2.736608   4.765895   3.654772   1.757990   0.000000
    11  H    3.121404   3.680047   4.141509   2.383811   3.028266
    12  H    3.194851   3.092600   3.097644   2.755558   2.382179
    13  H    2.107580   5.607755   4.438797   2.706857   2.430935
    14  H    2.102418   5.170710   4.719474   2.449522   3.049773
    15  H    2.093311   2.590676   3.188491   3.893428   3.895251
    16  H    3.839126   0.961261   3.009923   5.389954   5.057747
    17  C    5.973022   5.849996   4.016222   7.154523   5.420405
    18  C    6.872560   5.934798   4.490614   8.141201   6.476883
    19  O    4.769165   4.933590   2.935684   6.195962   4.473588
    20  O    6.756174   7.033891   5.129803   7.599048   5.858297
    21  H    6.375488   7.145399   5.130410   7.089543   5.361345
    22  N    6.513929   5.150000   3.932219   8.271074   6.686147
    23  C    7.817698   5.923295   5.131686   9.525027   8.001095
    24  H    6.574584   5.564769   4.174158   8.609125   6.991771
    25  C    8.880468   7.272635   6.279987  10.326635   8.722138
    26  H    8.117947   6.164303   5.479853  10.122459   8.624229
    27  H    7.850364   5.539087   5.103498   9.377171   7.960441
    28  C    8.317218   7.330901   5.944655   9.612629   7.926054
    29  H    9.697104   8.100481   7.117574  11.305267   9.682026
    30  H    9.375956   7.556360   6.741318  10.549183   9.001352
    31  H    8.457493   7.770751   6.226463   9.976823   8.251008
    32  H    8.936217   8.057535   6.655509   9.913794   8.234033
    33  H    6.970548   5.751858   4.550413   7.881546   6.298316
    34  Cu   4.695012   3.228469   1.996758   6.643483   5.210516
    35  Cl   5.253554   3.846868   3.129585   7.971649   6.694265
    36  O    5.345690   3.365393   2.847864   6.283195   4.995606
    37  O    2.710809   4.996435   2.988713   4.416117   2.909519
    38  H    6.003715   3.490308   3.526582   6.852265   5.714676
    39  H    5.092459   3.523122   2.946843   5.563083   4.319809
    40  H    3.328557   5.783677   3.754790   5.132056   3.719486
    41  H    3.306242   4.849785   2.708675   4.889589   3.224079
    42  H    1.041825   3.824182   2.331204   3.730593   2.666874
    43  H    1.013650   3.982134   3.288121   4.103563   3.710787
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751586   0.000000
    13  H    3.961142   4.161304   0.000000
    14  H    2.923351   3.839298   1.772779   0.000000
    15  H    2.282261   2.926383   3.880460   2.876718   0.000000
    16  H    3.359034   3.201529   5.791062   5.056746   2.278693
    17  C    7.371422   5.820579   6.614235   7.710326   7.082655
    18  C    8.000020   6.384017   7.807435   8.711953   7.640223
    19  O    6.363854   4.925848   5.506193   6.554437   5.944060
    20  O    8.159016   6.613360   7.038427   8.318943   8.058387
    21  H    7.894442   6.444051   6.404350   7.799777   7.857541
    22  N    7.781915   6.302131   7.781933   8.501911   7.059256
    23  C    8.833329   7.343051   9.196887   9.807322   8.114485
    24  H    8.214517   6.832097   7.796727   8.612160   7.286892
    25  C    9.888226   8.290997  10.030861  10.814467   9.367201
    26  H    9.322172   7.944031   9.603713  10.168727   8.358730
    27  H    8.494058   7.004783   9.326683   9.775194   7.897427
    28  C    9.518141   7.892371   9.193577  10.176138   9.115368
    29  H   10.855153   9.292685  10.863940  11.677565  10.204633
    30  H   10.064340   8.418049  10.518646  11.236785   9.739105
    31  H    9.981724   8.425465   9.265927  10.350861   9.412827
    32  H    9.973424   8.292338   9.648725  10.690953   9.784499
    33  H    7.660763   5.969938   7.918012   8.703685   7.555789
    34  Cu   5.917741   4.591016   6.215306   6.692225   5.059587
    35  Cl   7.026697   6.117383   6.994478   7.334049   5.469492
    36  O    5.468821   3.868098   6.697181   7.006787   5.369592
    37  O    5.128496   4.341736   2.818416   4.170959   4.606742
    38  H    5.785967   4.265412   7.457988   7.604470   5.727099
    39  H    4.916029   3.220083   6.247398   6.558512   5.180846
    40  H    5.973230   5.282390   3.159227   4.658787   5.312670
    41  H    5.430086   4.358999   3.684629   4.927786   4.961787
    42  H    3.847292   3.464834   2.252777   2.921375   2.939648
    43  H    3.776857   4.089231   2.533410   2.323492   2.240566
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.769643   0.000000
    18  C    6.874616   1.499467   0.000000
    19  O    5.831003   1.218455   2.360741   0.000000
    20  O    7.927428   1.302288   2.371397   2.228520   0.000000
    21  H    7.997974   1.876863   3.213417   2.335134   0.963766
    22  N    6.101023   2.415837   1.474621   2.674077   3.563619
    23  C    6.822711   3.682832   2.338000   4.128200   4.658295
    24  H    6.517896   2.600050   2.020143   2.783067   3.644077
    25  C    8.183818   3.794673   2.356920   4.626111   4.384503
    26  H    7.039605   4.419801   3.219834   4.736634   5.413102
    27  H    6.378706   4.199915   2.862734   4.542172   5.229168
    28  C    8.274121   2.639579   1.519612   3.689342   2.951408
    29  H    9.010302   4.616768   3.280429   5.450647   5.108384
    30  H    8.426199   4.326321   2.861671   5.193130   4.842225
    31  H    8.729627   2.851337   2.149860   3.835487   3.016264
    32  H    8.982929   3.058663   2.181766   4.233579   2.973087
    33  H    6.644488   2.068943   1.090020   2.792935   2.832710
    34  Cu   4.189599   2.993092   2.885686   2.377644   4.288372
    35  Cl   4.656695   4.639037   4.462187   4.011261   5.859996
    36  O    4.177884   3.467631   3.153854   3.174420   4.574678
    37  O    5.618454   3.980324   5.239718   2.880894   4.454892
    38  H    4.199456   4.296256   3.736799   4.099475   5.384581
    39  H    4.237442   3.629438   3.608371   3.273257   4.579598
    40  H    6.409769   4.290580   5.608077   3.298258   4.614713
    41  H    5.587252   3.022197   4.283995   1.923344   3.572813
    42  H    4.260310   5.060522   6.046804   3.851460   5.806923
    43  H    4.104101   6.600141   7.465121   5.381803   7.413614
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.265015   0.000000
    23  C    5.482732   1.489664   0.000000
    24  H    4.272712   1.013669   2.019602   0.000000
    25  C    5.319513   2.420275   1.548190   2.795541   0.000000
    26  H    6.194682   2.098215   1.081758   2.191746   2.213791
    27  H    6.032662   2.108414   1.083048   2.875694   2.194726
    28  C    3.898879   2.361181   2.456814   2.581897   1.538021
    29  H    6.034121   3.193004   2.197026   3.294419   1.083530
    30  H    5.791162   3.130385   2.169313   3.716369   1.085072
    31  H    3.872493   2.720176   2.966385   2.512178   2.184111
    32  H    3.920398   3.326844   3.369954   3.627251   2.200810
    33  H    3.624399   2.077741   2.633893   2.902964   2.657057
    34  Cu   4.649710   2.006553   3.138907   2.399423   4.344330
    35  Cl   6.182441   3.138514   3.855340   2.874597   5.240734
    36  O    4.991532   2.949526   3.638185   3.807336   4.563165
    37  O    3.912455   5.277274   6.754599   5.177163   7.453971
    38  H    5.867748   3.417181   3.740583   4.334659   4.708090
    39  H    4.865226   3.691594   4.484531   4.509102   5.252277
    40  H    3.996841   5.653338   7.137885   5.393498   7.764586
    41  H    3.136071   4.401273   5.883329   4.346381   6.520064
    42  H    5.412885   5.760419   7.135316   5.756991   8.112016
    43  H    7.039202   6.963878   8.240824   6.913889   9.372545
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755856   0.000000
    28  C    3.200737   3.203441   0.000000
    29  H    2.386064   2.920422   2.188396   0.000000
    30  H    2.944086   2.316544   2.163464   1.751209   0.000000
    31  H    3.416284   3.907076   1.087110   2.405083   3.031381
    32  H    4.181370   3.944224   1.082956   2.765125   2.385405
    33  H    3.668800   2.747755   2.142386   3.714926   2.747185
    34  Cu   3.519423   3.207377   4.215839   5.152417   4.862228
    35  Cl   3.551548   4.127967   5.385454   5.684562   5.988374
    36  O    4.395505   3.199489   4.517710   5.576305   4.620935
    37  O    7.166125   7.082150   6.526555   8.220538   8.049181
    38  H    4.461123   3.043430   4.938462   5.694275   4.610596
    39  H    5.294911   4.077601   5.014435   6.301183   5.246559
    40  H    7.476086   7.584054   6.760298   8.445189   8.443009
    41  H    6.353459   6.235889   5.574749   7.303151   7.105068
    42  H    7.455461   7.276163   7.453420   8.907277   8.659014
    43  H    8.418870   8.318035   8.861484  10.120982   9.938683
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.760899   0.000000
    33  H    3.040458   2.450605   0.000000
    34  Cu   4.555312   5.046040   3.071587   0.000000
    35  Cl   5.378633   6.406488   4.962406   2.258151   0.000000
    36  O    5.248627   5.023551   2.588081   2.059181   4.161765
    37  O    6.497709   7.034231   5.567489   4.099100   5.029141
    38  H    5.750606   5.423151   3.061993   2.695611   4.531633
    39  H    5.756155   5.377511   2.947143   2.716601   4.881065
    40  H    6.579994   7.274155   6.077551   4.677576   5.331783
    41  H    5.584836   6.079023   4.629668   3.406551   4.584763
    42  H    7.534536   8.067722   6.239016   4.090100   4.749696
    43  H    8.917622   9.553146   7.657567   5.147072   5.273915
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.987226   0.000000
    38  H    0.957641   5.895025   0.000000
    39  H    0.957184   4.767649   1.548355   0.000000
    40  H    5.767672   0.955693   6.687413   5.614541   0.000000
    41  H    4.283505   0.962484   5.221244   4.126863   1.536634
    42  H    4.925455   1.721826   5.690276   4.721380   2.374619
    43  H    6.048779   3.250863   6.672666   5.905847   3.653742
                   41         42         43
    41  H    0.000000
    42  H    2.300717   0.000000
    43  H    3.906333   1.651797   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.22D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.189901   -1.224607    0.318172
      2          6           0       -3.606315   -0.719470    0.249621
      3          6           0       -3.981197    0.124182    1.503499
      4          6           0       -4.329817    1.512630    0.957186
      5          6           0       -4.763928    1.252015   -0.469594
      6          7           0       -3.792054    0.198717   -0.909685
      7          8           0       -1.954037   -2.358491    0.905924
      8          8           0       -1.269259   -0.555599   -0.112471
      9          1           0       -5.116425    1.986005    1.531902
     10          1           0       -3.460952    2.162482    0.967287
     11          1           0       -4.834838   -0.337724    1.983064
     12          1           0       -3.172754    0.159589    2.224323
     13          1           0       -4.676924    2.098025   -1.136686
     14          1           0       -5.760529    0.832535   -0.530813
     15          1           0       -4.289158   -1.550016    0.127991
     16          1           0       -2.737503   -2.838361    1.188640
     17          6           0        1.852361    1.971240   -0.087662
     18          6           0        2.894750    1.031933    0.441045
     19          8           0        0.753056    1.552244   -0.404841
     20          8           0        2.195891    3.226930   -0.122078
     21          1           0        1.461002    3.777455   -0.414831
     22          7           0        2.655060   -0.306978   -0.128495
     23          6           0        3.810785   -1.117129    0.348004
     24          1           0        2.764893   -0.227552   -1.133061
     25          6           0        4.953628   -0.103982    0.601648
     26          1           0        4.046771   -1.851742   -0.410188
     27          1           0        3.527146   -1.639253    1.253503
     28          6           0        4.378742    1.269498    0.216207
     29          1           0        5.843735   -0.345849    0.033099
     30          1           0        5.221534   -0.110938    1.653104
     31          1           0        4.564526    1.498874   -0.830062
     32          1           0        4.771332    2.078386    0.819835
     33          1           0        2.699077    0.968029    1.511452
     34         29           0        0.711332   -0.795215   -0.029485
     35         17           0        0.791929   -2.214164   -1.784287
     36          8           0        0.631302   -0.507111    2.007870
     37          8           0       -1.879150    2.035504   -1.471377
     38          1           0        0.849618   -1.199848    2.631993
     39          1           0        0.039409    0.106088    2.443589
     40          1           0       -1.773036    2.427373   -2.336552
     41          1           0       -0.995380    1.951955   -1.099430
     42          1           0       -2.917979    0.691512   -1.189944
     43          1           0       -4.123116   -0.302853   -1.725964
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4395986      0.1681379      0.1452685
 Leave Link  202 at Thu Jul  7 21:44:19 2022, MaxMem=  1073741824 cpu:         0.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2547.5426924982 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3098
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.31D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     240
 GePol: Fraction of low-weight points (<1% of avg)   =       7.75%
 GePol: Cavity surface area                          =    401.200 Ang**2
 GePol: Cavity volume                                =    430.488 Ang**3
 Leave Link  301 at Thu Jul  7 21:44:19 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.22D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.38D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   547   547 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 21:44:20 2022, MaxMem=  1073741824 cpu:        12.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 21:44:21 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999931   -0.011784    0.000266    0.000111 Ang=  -1.35 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15599342714    
 Leave Link  401 at Thu Jul  7 21:44:26 2022, MaxMem=  1073741824 cpu:        76.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28792812.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3066.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   2815    969.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3090.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.07D-11 for   2462   2454.
 E= -3055.54346062477    
 DIIS: error= 1.37D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.54346062477     IErMin= 1 ErrMin= 1.37D-02
 ErrMax= 1.37D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-01 BMatP= 3.32D-01
 IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.92D-02 MaxDP=1.74D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.02D-02    CP:  1.39D+00
 E= -3053.74144059747     Delta-E=        1.802020027299 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.61D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.54346062477     IErMin= 1 ErrMin= 1.37D-02
 ErrMax= 4.61D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D+01 BMatP= 3.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D+00 0.203D-01
 Coeff:      0.980D+00 0.203D-01
 Gap=     0.250 Goal=   None    Shift=    0.000
 Gap=     0.401 Goal=   None    Shift=    0.000
 RMSDP=1.44D-01 MaxDP=3.73D+01 DE= 1.80D+00 OVMax= 2.35D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.85D-03    CP:  1.07D+00  7.45D-04
 E= -3055.56793843062     Delta-E=       -1.826497833147 Rises=F Damp=F
 DIIS: error= 2.11D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56793843062     IErMin= 3 ErrMin= 2.11D-03
 ErrMax= 2.11D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.23D-02 BMatP= 3.32D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-02 0.305D-01 0.971D+00
 Coeff:     -0.195D-02 0.305D-01 0.971D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.91D-03 MaxDP=7.26D-01 DE=-1.83D+00 OVMax= 9.35D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.55D-03    CP:  1.04D+00  2.98D-02  8.29D-01
 E= -3055.57062344392     Delta-E=       -0.002685013306 Rises=F Damp=F
 DIIS: error= 5.47D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57062344392     IErMin= 4 ErrMin= 5.47D-04
 ErrMax= 5.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-03 BMatP= 2.23D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.829D-02 0.361D-02 0.244D+00 0.761D+00
 Coeff:     -0.829D-02 0.361D-02 0.244D+00 0.761D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.01D-04 MaxDP=3.82D-02 DE=-2.69D-03 OVMax= 3.12D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.49D-04    CP:  1.04D+00  2.85D-02  8.35D-01  9.51D-01
 E= -3055.57081866211     Delta-E=       -0.000195218184 Rises=F Damp=F
 DIIS: error= 2.81D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57081866211     IErMin= 5 ErrMin= 2.81D-04
 ErrMax= 2.81D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.43D-04 BMatP= 1.73D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-02-0.132D-02 0.448D-01 0.361D+00 0.598D+00
 Coeff:     -0.338D-02-0.132D-02 0.448D-01 0.361D+00 0.598D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.21D-04 MaxDP=2.78D-02 DE=-1.95D-04 OVMax= 1.88D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.94D-05    CP:  1.04D+00  2.91D-02  8.42D-01  9.58D-01  9.68D-01
 E= -3055.57090651672     Delta-E=       -0.000087854613 Rises=F Damp=F
 DIIS: error= 7.44D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57090651672     IErMin= 6 ErrMin= 7.44D-05
 ErrMax= 7.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.69D-05 BMatP= 4.43D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.900D-03-0.773D-03 0.249D-02 0.271D-01 0.184D+00 0.789D+00
 Coeff:     -0.900D-03-0.773D-03 0.249D-02 0.271D-01 0.184D+00 0.789D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.48D-04 MaxDP=3.69D-02 DE=-8.79D-05 OVMax= 1.32D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.64D-05    CP:  1.04D+00  2.86D-02  8.49D-01  9.31D-01  9.43D-01
                    CP:  1.21D+00
 E= -3055.57092230815     Delta-E=       -0.000015791433 Rises=F Damp=F
 DIIS: error= 6.21D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57092230815     IErMin= 7 ErrMin= 6.21D-05
 ErrMax= 6.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-05 BMatP= 3.69D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.495D-04-0.795D-04-0.366D-02-0.534D-01-0.372D-01 0.299D+00
 Coeff-Com:  0.795D+00
 Coeff:      0.495D-04-0.795D-04-0.366D-02-0.534D-01-0.372D-01 0.299D+00
 Coeff:      0.795D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.01D-05 MaxDP=1.16D-02 DE=-1.58D-05 OVMax= 1.32D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.44D-05    CP:  1.04D+00  2.84D-02  8.53D-01  9.19D-01  9.70D-01
                    CP:  1.36D+00  1.48D+00
 E= -3055.57093204138     Delta-E=       -0.000009733227 Rises=F Damp=F
 DIIS: error= 5.58D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57093204138     IErMin= 8 ErrMin= 5.58D-05
 ErrMax= 5.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.75D-06 BMatP= 1.06D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.158D-03 0.805D-04-0.149D-02-0.101D-01-0.356D-01-0.107D+00
 Coeff-Com:  0.119D+00 0.104D+01
 Coeff:      0.158D-03 0.805D-04-0.149D-02-0.101D-01-0.356D-01-0.107D+00
 Coeff:      0.119D+00 0.104D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.43D-05 MaxDP=1.24D-02 DE=-9.73D-06 OVMax= 1.51D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.29D-05    CP:  1.04D+00  2.86D-02  8.54D-01  9.18D-01  1.01D+00
                    CP:  1.49D+00  1.77D+00  1.62D+00
 E= -3055.57094078946     Delta-E=       -0.000008748083 Rises=F Damp=F
 DIIS: error= 4.84D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57094078946     IErMin= 9 ErrMin= 4.84D-05
 ErrMax= 4.84D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.54D-06 BMatP= 4.75D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.376D-04 0.779D-04 0.383D-02 0.302D-01 0.149D-01-0.228D+00
 Coeff-Com: -0.562D+00 0.964D-01 0.164D+01
 Coeff:      0.376D-04 0.779D-04 0.383D-02 0.302D-01 0.149D-01-0.228D+00
 Coeff:     -0.562D+00 0.964D-01 0.164D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.63D-05 MaxDP=1.34D-02 DE=-8.75D-06 OVMax= 2.88D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.19D-05    CP:  1.04D+00  2.89D-02  8.56D-01  9.12D-01  1.06D+00
                    CP:  1.71D+00  2.21D+00  2.58D+00  2.32D+00
 E= -3055.57095413719     Delta-E=       -0.000013347730 Rises=F Damp=F
 DIIS: error= 3.58D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57095413719     IErMin=10 ErrMin= 3.58D-05
 ErrMax= 3.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-06 BMatP= 3.54D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-03-0.792D-04 0.255D-02 0.179D-01 0.411D-01 0.458D-01
 Coeff-Com: -0.289D+00-0.111D+01 0.527D+00 0.176D+01
 Coeff:     -0.134D-03-0.792D-04 0.255D-02 0.179D-01 0.411D-01 0.458D-01
 Coeff:     -0.289D+00-0.111D+01 0.527D+00 0.176D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.31D-05 MaxDP=1.48D-02 DE=-1.33D-05 OVMax= 4.43D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.42D-05    CP:  1.04D+00  2.93D-02  8.57D-01  9.11D-01  1.14D+00
                    CP:  1.98D+00  2.63D+00  3.00D+00  3.00D+00  2.85D+00
 E= -3055.57096646884     Delta-E=       -0.000012331644 Rises=F Damp=F
 DIIS: error= 1.40D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57096646884     IErMin=11 ErrMin= 1.40D-05
 ErrMax= 1.40D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.48D-07 BMatP= 1.97D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.582D-04-0.452D-04-0.235D-02-0.544D-02 0.956D-02 0.121D+00
 Coeff-Com:  0.166D+00-0.386D+00-0.523D+00 0.460D+00 0.116D+01
 Coeff:     -0.582D-04-0.452D-04-0.235D-02-0.544D-02 0.956D-02 0.121D+00
 Coeff:      0.166D+00-0.386D+00-0.523D+00 0.460D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.14D-05 MaxDP=6.66D-03 DE=-1.23D-05 OVMax= 2.20D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  1.04D+00  2.95D-02  8.56D-01  9.18D-01  1.16D+00
                    CP:  2.08D+00  2.58D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.39D+00
 E= -3055.57096907790     Delta-E=       -0.000002609058 Rises=F Damp=F
 DIIS: error= 6.80D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57096907790     IErMin=12 ErrMin= 6.80D-06
 ErrMax= 6.80D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-07 BMatP= 6.48D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-04 0.288D-05-0.320D-02-0.495D-02-0.387D-02 0.447D-01
 Coeff-Com:  0.172D+00 0.176D+00-0.389D+00-0.387D+00 0.502D+00 0.893D+00
 Coeff:      0.117D-04 0.288D-05-0.320D-02-0.495D-02-0.387D-02 0.447D-01
 Coeff:      0.172D+00 0.176D+00-0.389D+00-0.387D+00 0.502D+00 0.893D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.55D-05 MaxDP=6.02D-03 DE=-2.61D-06 OVMax= 7.32D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.56D-06    CP:  1.04D+00  2.96D-02  8.54D-01  9.26D-01  1.17D+00
                    CP:  2.10D+00  2.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.33D+00  1.70D+00
 E= -3055.57096946694     Delta-E=       -0.000000389044 Rises=F Damp=F
 DIIS: error= 4.58D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57096946694     IErMin=13 ErrMin= 4.58D-06
 ErrMax= 4.58D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.64D-08 BMatP= 3.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-04 0.102D-04-0.125D-02-0.392D-03-0.165D-02-0.126D-02
 Coeff-Com:  0.311D-01 0.101D+00-0.302D-01-0.203D+00-0.415D-01 0.307D+00
 Coeff-Com:  0.840D+00
 Coeff:      0.214D-04 0.102D-04-0.125D-02-0.392D-03-0.165D-02-0.126D-02
 Coeff:      0.311D-01 0.101D+00-0.302D-01-0.203D+00-0.415D-01 0.307D+00
 Coeff:      0.840D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.04D-05 MaxDP=3.04D-03 DE=-3.89D-07 OVMax= 2.36D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.53D-06    CP:  1.04D+00  2.96D-02  8.53D-01  9.29D-01  1.17D+00
                    CP:  2.10D+00  2.35D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.24D+00  1.97D+00  1.58D+00
 E= -3055.57096953785     Delta-E=       -0.000000070912 Rises=F Damp=F
 DIIS: error= 3.67D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57096953785     IErMin=14 ErrMin= 3.67D-06
 ErrMax= 3.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.55D-08 BMatP= 6.64D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.780D-05 0.185D-05 0.175D-03 0.131D-02 0.925D-03-0.103D-01
 Coeff-Com: -0.313D-01-0.163D-01 0.893D-01 0.284D-01-0.140D+00-0.120D+00
 Coeff-Com:  0.324D+00 0.874D+00
 Coeff:      0.780D-05 0.185D-05 0.175D-03 0.131D-02 0.925D-03-0.103D-01
 Coeff:     -0.313D-01-0.163D-01 0.893D-01 0.284D-01-0.140D+00-0.120D+00
 Coeff:      0.324D+00 0.874D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.03D-06 MaxDP=1.88D-03 DE=-7.09D-08 OVMax= 1.24D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  7.22D-07    CP:  1.04D+00  2.96D-02  8.53D-01  9.31D-01  1.17D+00
                    CP:  2.10D+00  2.31D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.17D+00  2.10D+00  1.93D+00  1.62D+00
 E= -3055.57096957498     Delta-E=       -0.000000037126 Rises=F Damp=F
 DIIS: error= 3.16D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57096957498     IErMin=15 ErrMin= 3.16D-06
 ErrMax= 3.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-08 BMatP= 2.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.864D-05-0.366D-05 0.694D-03 0.159D-03 0.514D-03-0.960D-03
 Coeff-Com: -0.182D-01-0.502D-01 0.242D-01 0.102D+00 0.409D-02-0.159D+00
 Coeff-Com: -0.366D+00 0.136D+00 0.133D+01
 Coeff:     -0.864D-05-0.366D-05 0.694D-03 0.159D-03 0.514D-03-0.960D-03
 Coeff:     -0.182D-01-0.502D-01 0.242D-01 0.102D+00 0.409D-02-0.159D+00
 Coeff:     -0.366D+00 0.136D+00 0.133D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.55D-06 MaxDP=1.41D-03 DE=-3.71D-08 OVMax= 1.43D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  9.38D-07    CP:  1.04D+00  2.96D-02  8.53D-01  9.32D-01  1.16D+00
                    CP:  2.09D+00  2.28D+00  2.96D+00  3.00D+00  3.00D+00
                    CP:  1.14D+00  2.15D+00  2.17D+00  2.26D+00  1.90D+00
 E= -3055.57096961629     Delta-E=       -0.000000041317 Rises=F Damp=F
 DIIS: error= 2.56D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57096961629     IErMin=16 ErrMin= 2.56D-06
 ErrMax= 2.56D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.54D-09 BMatP= 1.46D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.416D-05-0.545D-06-0.121D-03-0.883D-03-0.112D-02 0.432D-02
 Coeff-Com:  0.219D-01 0.306D-01-0.605D-01-0.468D-01 0.831D-01 0.117D+00
 Coeff-Com: -0.137D+00-0.593D+00-0.237D+00 0.182D+01
 Coeff:     -0.416D-05-0.545D-06-0.121D-03-0.883D-03-0.112D-02 0.432D-02
 Coeff:      0.219D-01 0.306D-01-0.605D-01-0.468D-01 0.831D-01 0.117D+00
 Coeff:     -0.137D+00-0.593D+00-0.237D+00 0.182D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.71D-06 MaxDP=1.15D-03 DE=-4.13D-08 OVMax= 1.83D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.21D-07    CP:  1.04D+00  2.95D-02  8.53D-01  9.31D-01  1.16D+00
                    CP:  2.09D+00  2.28D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  1.13D+00  2.15D+00  2.26D+00  2.83D+00  2.89D+00
                    CP:  2.00D+00
 E= -3055.57096965977     Delta-E=       -0.000000043473 Rises=F Damp=F
 DIIS: error= 1.72D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57096965977     IErMin=17 ErrMin= 1.72D-06
 ErrMax= 1.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.29D-09 BMatP= 9.54D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.325D-05 0.175D-05-0.733D-03-0.217D-03-0.455D-03 0.235D-02
 Coeff-Com:  0.255D-01 0.650D-01-0.461D-01-0.123D+00 0.238D-01 0.211D+00
 Coeff-Com:  0.304D+00-0.473D+00-0.154D+01 0.103D+01 0.152D+01
 Coeff:      0.325D-05 0.175D-05-0.733D-03-0.217D-03-0.455D-03 0.235D-02
 Coeff:      0.255D-01 0.650D-01-0.461D-01-0.123D+00 0.238D-01 0.211D+00
 Coeff:      0.304D+00-0.473D+00-0.154D+01 0.103D+01 0.152D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.20D-06 MaxDP=9.15D-04 DE=-4.35D-08 OVMax= 2.63D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.04D+00  2.95D-02  8.53D-01  9.31D-01  1.16D+00
                    CP:  2.08D+00  2.28D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  1.11D+00  2.11D+00  2.33D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  2.77D+00
 E= -3055.57096969457     Delta-E=       -0.000000034799 Rises=F Damp=F
 DIIS: error= 5.89D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57096969457     IErMin=18 ErrMin= 5.89D-07
 ErrMax= 5.89D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.64D-10 BMatP= 5.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.293D-05 0.948D-06-0.174D-03 0.624D-04 0.136D-03-0.148D-03
 Coeff-Com:  0.104D-02 0.550D-02 0.395D-02-0.171D-01-0.132D-01 0.252D-01
 Coeff-Com:  0.117D+00 0.656D-01-0.286D+00-0.358D+00 0.331D+00 0.113D+01
 Coeff:      0.293D-05 0.948D-06-0.174D-03 0.624D-04 0.136D-03-0.148D-03
 Coeff:      0.104D-02 0.550D-02 0.395D-02-0.171D-01-0.132D-01 0.252D-01
 Coeff:      0.117D+00 0.656D-01-0.286D+00-0.358D+00 0.331D+00 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.99D-06 MaxDP=3.32D-04 DE=-3.48D-08 OVMax= 1.06D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  7.57D-07    CP:  1.04D+00  2.95D-02  8.53D-01  9.30D-01  1.16D+00
                    CP:  2.07D+00  2.29D+00  2.94D+00  3.00D+00  3.00D+00
                    CP:  1.11D+00  2.07D+00  2.30D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.42D+00
 E= -3055.57096969914     Delta-E=       -0.000000004577 Rises=F Damp=F
 DIIS: error= 1.62D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57096969914     IErMin=19 ErrMin= 1.62D-07
 ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.69D-10 BMatP= 9.64D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.390D-07-0.106D-06 0.108D-03 0.631D-04 0.126D-03-0.692D-03
 Coeff-Com: -0.517D-02-0.110D-01 0.113D-01 0.193D-01-0.100D-01-0.341D-01
 Coeff-Com: -0.289D-01 0.115D+00 0.223D+00-0.314D+00-0.191D+00 0.320D+00
 Coeff-Com:  0.906D+00
 Coeff:      0.390D-07-0.106D-06 0.108D-03 0.631D-04 0.126D-03-0.692D-03
 Coeff:     -0.517D-02-0.110D-01 0.113D-01 0.193D-01-0.100D-01-0.341D-01
 Coeff:     -0.289D-01 0.115D+00 0.223D+00-0.314D+00-0.191D+00 0.320D+00
 Coeff:      0.906D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.38D-07 MaxDP=1.97D-04 DE=-4.58D-09 OVMax= 2.31D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.01D-07    CP:  1.04D+00  2.95D-02  8.53D-01  9.30D-01  1.16D+00
                    CP:  2.07D+00  2.29D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  1.11D+00  2.07D+00  2.29D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.50D+00  1.29D+00
 E= -3055.57096969952     Delta-E=       -0.000000000375 Rises=F Damp=F
 DIIS: error= 8.90D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57096969952     IErMin=20 ErrMin= 8.90D-08
 ErrMax= 8.90D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-11 BMatP= 1.69D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.343D-06-0.141D-06 0.589D-04-0.625D-05-0.275D-04-0.205D-03
 Coeff-Com: -0.141D-02-0.324D-02 0.216D-02 0.713D-02-0.637D-03-0.121D-01
 Coeff-Com: -0.256D-01 0.195D-01 0.103D+00-0.248D-01-0.997D-01-0.112D+00
 Coeff-Com:  0.255D+00 0.893D+00
 Coeff:     -0.343D-06-0.141D-06 0.589D-04-0.625D-05-0.275D-04-0.205D-03
 Coeff:     -0.141D-02-0.324D-02 0.216D-02 0.713D-02-0.637D-03-0.121D-01
 Coeff:     -0.256D-01 0.195D-01 0.103D+00-0.248D-01-0.997D-01-0.112D+00
 Coeff:      0.255D+00 0.893D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.52D-07 MaxDP=2.75D-05 DE=-3.75D-10 OVMax= 4.89D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57096969951     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 7.26D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57096969952     IErMin=20 ErrMin= 7.26D-08
 ErrMax= 7.26D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.86D-12 BMatP= 3.33D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.796D-07-0.116D-04 0.356D-05-0.123D-04 0.576D-04 0.627D-03
 Coeff-Com:  0.158D-02-0.141D-02-0.249D-02 0.116D-02 0.383D-02 0.228D-02
 Coeff-Com: -0.174D-01-0.275D-01 0.521D-01 0.232D-01-0.668D-01-0.137D+00
 Coeff-Com:  0.954D-01 0.107D+01
 Coeff:     -0.796D-07-0.116D-04 0.356D-05-0.123D-04 0.576D-04 0.627D-03
 Coeff:      0.158D-02-0.141D-02-0.249D-02 0.116D-02 0.383D-02 0.228D-02
 Coeff:     -0.174D-01-0.275D-01 0.521D-01 0.232D-01-0.668D-01-0.137D+00
 Coeff:      0.954D-01 0.107D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.39D-07 MaxDP=4.29D-05 DE= 9.09D-12 OVMax= 2.31D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  8.77D-08    CP:  1.00D+00
 E= -3055.57096969939     Delta-E=        0.000000000116 Rises=F Damp=F
 DIIS: error= 6.67D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57096969952     IErMin=20 ErrMin= 6.67D-08
 ErrMax= 6.67D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.79D-12 BMatP= 7.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.157D-04 0.156D-05 0.904D-05 0.757D-04 0.436D-03 0.943D-03
 Coeff-Com: -0.804D-03-0.195D-02 0.461D-03 0.355D-02 0.567D-02-0.757D-02
 Coeff-Com: -0.283D-01 0.172D-01 0.256D-01 0.104D-01-0.846D-01-0.173D+00
 Coeff-Com:  0.216D+00 0.102D+01
 Coeff:     -0.157D-04 0.156D-05 0.904D-05 0.757D-04 0.436D-03 0.943D-03
 Coeff:     -0.804D-03-0.195D-02 0.461D-03 0.355D-02 0.567D-02-0.757D-02
 Coeff:     -0.283D-01 0.172D-01 0.256D-01 0.104D-01-0.846D-01-0.173D+00
 Coeff:      0.216D+00 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.49D-08 MaxDP=1.18D-05 DE= 1.16D-10 OVMax= 1.68D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.74D-08    CP:  1.00D+00  1.41D+00
 E= -3055.57096969944     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 5.87D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57096969952     IErMin=20 ErrMin= 5.87D-08
 ErrMax= 5.87D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.47D-12 BMatP= 3.79D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.856D-05 0.175D-06 0.423D-05-0.903D-04-0.334D-03 0.262D-03
 Coeff-Com:  0.389D-03-0.289D-03-0.299D-03 0.716D-03 0.606D-02 0.409D-02
 Coeff-Com: -0.202D-01-0.393D-02 0.347D-01 0.511D-01-0.709D-01-0.496D+00
 Coeff-Com:  0.588D-01 0.144D+01
 Coeff:     -0.856D-05 0.175D-06 0.423D-05-0.903D-04-0.334D-03 0.262D-03
 Coeff:      0.389D-03-0.289D-03-0.299D-03 0.716D-03 0.606D-02 0.409D-02
 Coeff:     -0.202D-01-0.393D-02 0.347D-01 0.511D-01-0.709D-01-0.496D+00
 Coeff:      0.588D-01 0.144D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.17D-08 MaxDP=1.06D-05 DE=-4.55D-11 OVMax= 2.49D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  1.00D+00  1.68D+00  2.22D+00
 E= -3055.57096969951     Delta-E=       -0.000000000072 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57096969952     IErMin=20 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-12 BMatP= 2.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.988D-05-0.374D-04 0.205D-04 0.321D-03-0.299D-04-0.376D-03
 Coeff-Com: -0.146D-03 0.156D-03 0.492D-03-0.460D-03 0.814D-03 0.622D-03
 Coeff-Com: -0.122D-02-0.963D-02 0.187D-01 0.895D-01 0.540D-03-0.727D+00
 Coeff-Com: -0.267D+00 0.189D+01
 Coeff:     -0.988D-05-0.374D-04 0.205D-04 0.321D-03-0.299D-04-0.376D-03
 Coeff:     -0.146D-03 0.156D-03 0.492D-03-0.460D-03 0.814D-03 0.622D-03
 Coeff:     -0.122D-02-0.963D-02 0.187D-01 0.895D-01 0.540D-03-0.727D+00
 Coeff:     -0.267D+00 0.189D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=3.33D-05 DE=-7.19D-11 OVMax= 3.52D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.66D-08    CP:  1.00D+00  1.93D+00  3.00D+00  3.00D+00
 E= -3055.57096969937     Delta-E=        0.000000000143 Rises=F Damp=F
 DIIS: error= 2.59D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57096969952     IErMin=20 ErrMin= 2.59D-08
 ErrMax= 2.59D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.81D-13 BMatP= 1.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.238D-04 0.929D-04 0.222D-03-0.240D-03-0.248D-03 0.180D-03
 Coeff-Com:  0.993D-04-0.558D-03-0.376D-02-0.152D-02 0.122D-01 0.171D-02
 Coeff-Com: -0.246D-01-0.252D-01 0.838D-01 0.328D+00-0.367D+00-0.112D+01
 Coeff-Com:  0.849D+00 0.127D+01
 Coeff:      0.238D-04 0.929D-04 0.222D-03-0.240D-03-0.248D-03 0.180D-03
 Coeff:      0.993D-04-0.558D-03-0.376D-02-0.152D-02 0.122D-01 0.171D-02
 Coeff:     -0.246D-01-0.252D-01 0.838D-01 0.328D+00-0.367D+00-0.112D+01
 Coeff:      0.849D+00 0.127D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=9.59D-08 MaxDP=3.03D-05 DE= 1.43D-10 OVMax= 3.24D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.98D-08    CP:  1.00D+00  1.99D+00  3.00D+00  3.00D+00  2.79D+00
 E= -3055.57096969950     Delta-E=       -0.000000000127 Rises=F Damp=F
 DIIS: error= 8.65D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57096969952     IErMin=20 ErrMin= 8.65D-09
 ErrMax= 8.65D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.59D-13 BMatP= 6.81D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-04 0.595D-04-0.807D-04-0.316D-04 0.148D-03-0.481D-04
 Coeff-Com: -0.813D-03-0.179D-02 0.553D-04 0.668D-02-0.370D-03-0.113D-01
 Coeff-Com: -0.161D-01 0.236D-01 0.147D+00 0.437D-01-0.401D+00-0.214D+00
 Coeff-Com:  0.485D+00 0.940D+00
 Coeff:      0.219D-04 0.595D-04-0.807D-04-0.316D-04 0.148D-03-0.481D-04
 Coeff:     -0.813D-03-0.179D-02 0.553D-04 0.668D-02-0.370D-03-0.113D-01
 Coeff:     -0.161D-01 0.236D-01 0.147D+00 0.437D-01-0.401D+00-0.214D+00
 Coeff:      0.485D+00 0.940D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.64D-08 MaxDP=1.53D-05 DE=-1.27D-10 OVMax= 1.30D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  2.03D-08    CP:  1.00D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.46D+00
 E= -3055.57096969947     Delta-E=        0.000000000029 Rises=F Damp=F
 DIIS: error= 3.01D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3055.57096969952     IErMin=20 ErrMin= 3.01D-09
 ErrMax= 3.01D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-14 BMatP= 1.59D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.363D-04 0.465D-05 0.334D-04 0.176D-04 0.337D-04 0.169D-04
 Coeff-Com:  0.441D-03 0.652D-04-0.139D-02-0.301D-03 0.366D-02 0.261D-02
 Coeff-Com: -0.136D-01-0.457D-01 0.760D-01 0.162D+00-0.189D+00-0.165D+00
 Coeff-Com:  0.112D+00 0.106D+01
 Coeff:     -0.363D-04 0.465D-05 0.334D-04 0.176D-04 0.337D-04 0.169D-04
 Coeff:      0.441D-03 0.652D-04-0.139D-02-0.301D-03 0.366D-02 0.261D-02
 Coeff:     -0.136D-01-0.457D-01 0.760D-01 0.162D+00-0.189D+00-0.165D+00
 Coeff:      0.112D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.80D-08 MaxDP=6.24D-06 DE= 2.91D-11 OVMax= 2.45D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.66D-09    CP:  1.00D+00  1.94D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.60D+00  1.41D+00
 E= -3055.57096969963     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 1.73D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57096969963     IErMin=20 ErrMin= 1.73D-09
 ErrMax= 1.73D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.31D-15 BMatP= 1.97D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-05-0.135D-04-0.126D-04 0.638D-04 0.171D-03 0.288D-03
 Coeff-Com: -0.227D-03-0.106D-02 0.163D-03 0.210D-02 0.237D-02-0.626D-02
 Coeff-Com: -0.277D-01 0.103D-01 0.917D-01-0.109D-01-0.114D+00-0.118D+00
 Coeff-Com:  0.312D+00 0.859D+00
 Coeff:      0.174D-05-0.135D-04-0.126D-04 0.638D-04 0.171D-03 0.288D-03
 Coeff:     -0.227D-03-0.106D-02 0.163D-03 0.210D-02 0.237D-02-0.626D-02
 Coeff:     -0.277D-01 0.103D-01 0.917D-01-0.109D-01-0.114D+00-0.118D+00
 Coeff:      0.312D+00 0.859D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.14D-09 MaxDP=1.52D-06 DE=-1.67D-10 OVMax= 7.53D-08

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.05D-09    CP:  1.00D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.65D+00  1.51D+00  1.30D+00
 E= -3055.57096969948     Delta-E=        0.000000000150 Rises=F Damp=F
 DIIS: error= 1.41D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57096969963     IErMin=20 ErrMin= 1.41D-09
 ErrMax= 1.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.03D-15 BMatP= 7.31D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.77D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.90D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.14D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.32D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.92D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.235D-04-0.245D-04 0.123D-03-0.105D-03-0.274D-03 0.153D-03
 Coeff-Com:  0.403D-02-0.694D-02-0.128D-01 0.250D-01 0.910D-02-0.398D-01
 Coeff-Com: -0.149D+00 0.237D+00 0.933D+00
 Coeff:     -0.235D-04-0.245D-04 0.123D-03-0.105D-03-0.274D-03 0.153D-03
 Coeff:      0.403D-02-0.694D-02-0.128D-01 0.250D-01 0.910D-02-0.398D-01
 Coeff:     -0.149D+00 0.237D+00 0.933D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.09D-09 MaxDP=2.59D-07 DE= 1.50D-10 OVMax= 4.78D-08

 Error on total polarization charges =  0.01378
 SCF Done:  E(UBHandHLYP) =  -3055.57096970     A.U. after   29 cycles
            NFock= 29  Conv=0.11D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044831830872D+03 PE=-1.229399067295D+04 EE= 3.646045179879D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  7 21:54:21 2022, MaxMem=  1073741824 cpu:      9476.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.15407352D+03


 **** Warning!!: The largest beta MO coefficient is  0.15481563D+03

 Leave Link  801 at Thu Jul  7 21:54:21 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 21:54:23 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 21:54:23 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 22:06:40 2022, MaxMem=  1073741824 cpu:     11713.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.48D+02 2.20D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 9.76D+00 4.29D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.89D-01 1.50D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.93D-03 6.02D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.26D-05 7.09D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.79D-07 4.53D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.34D-09 3.43D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.15D-11 4.41D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.05D-13 2.73D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 8.23D-15 4.58D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.21D-14 1.84D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.34D-15 2.79D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.80 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Thu Jul  7 23:10:41 2022, MaxMem=  1073741824 cpu:     61339.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Thu Jul  7 23:11:00 2022, MaxMem=  1073741824 cpu:       295.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Thu Jul  7 23:11:00 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Thu Jul  7 23:19:29 2022, MaxMem=  1073741824 cpu:      8135.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.27929985D+00 2.03874639D+00 3.02623870D+00
 Polarizability= 2.33553846D+02 3.47756884D+00 2.24189163D+02
                 1.54211962D+00 1.46696160D+00 1.98647856D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000522306   -0.000229658   -0.000420560
      2        6          -0.000006985    0.000272045    0.000035077
      3        6           0.000357519   -0.000548224   -0.000307133
      4        6           0.000143794    0.000072533   -0.000149879
      5        6           0.000366980   -0.000053702    0.000128117
      6        7           0.000740978   -0.000377063    0.001868462
      7        8          -0.000170387    0.000262566   -0.000299288
      8        8           0.000242294   -0.000237806   -0.000796560
      9        1          -0.000048993    0.000061843   -0.000030465
     10        1          -0.000131883   -0.000128005    0.000055941
     11        1          -0.000092442   -0.000115326   -0.000085368
     12        1           0.000001950    0.000212578    0.000058857
     13        1           0.000098801    0.000020180   -0.000050768
     14        1          -0.000072822    0.000021732   -0.000061799
     15        1           0.000108632   -0.000057045    0.000671488
     16        1          -0.000009211    0.000190805   -0.000004847
     17        6           0.000278684   -0.000357351    0.000014755
     18        6           0.000127792   -0.000081240   -0.000238040
     19        8          -0.000537044   -0.000007437    0.000103866
     20        8           0.000064717    0.000264388   -0.000114110
     21        1          -0.000077166    0.000012374    0.000019935
     22        7           0.000197260    0.000269517   -0.000756705
     23        6          -0.000016089    0.000039981    0.000187379
     24        1          -0.000132995   -0.000004498   -0.000038484
     25        6           0.000019854   -0.000011707   -0.000081076
     26        1           0.000055170   -0.000333908   -0.000341420
     27        1           0.000169645    0.000521547   -0.000165526
     28        6           0.000083943   -0.000195209    0.000197486
     29        1           0.000231969    0.000055481    0.000449333
     30        1          -0.000437639   -0.000163805    0.000129544
     31        1          -0.000211442    0.000211721   -0.000056838
     32        1           0.000133360   -0.000071565   -0.000220470
     33        1           0.000013687    0.000237190   -0.000068763
     34       29          -0.000249283   -0.001005456    0.002100878
     35       17           0.000142029   -0.000025760   -0.000048292
     36        8          -0.001645432    0.000936312   -0.000023572
     37        8          -0.001920564    0.001767517    0.000715780
     38        1           0.000364191   -0.000231970    0.000260131
     39        1           0.000809015   -0.000177478   -0.000153576
     40        1           0.000622206    0.000034034    0.000090236
     41        1          -0.000036539   -0.000064027    0.000850570
     42        1          -0.000152709   -0.000687560   -0.003477103
     43        1           0.000052849   -0.000298547    0.000052807
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003477103 RMS     0.000564088
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Thu Jul  7 23:19:29 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002493974 RMS     0.000281071
 Search for a local minimum.
 Step number   5 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .28107D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.99D-03 DEPred=-2.99D-03 R= 9.99D-01
 TightC=F SS=  1.41D+00  RLast= 4.68D-01 DXNew= 4.2426D-01 1.4031D+00
 Trust test= 9.99D-01 RLast= 4.68D-01 DXMaxT set to 4.24D-01
 ITU=  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00101   0.00046   0.00078   0.00084   0.00102
     Eigenvalues ---    0.00143   0.00202   0.00302   0.00333   0.00348
     Eigenvalues ---    0.00452   0.00655   0.00746   0.01002   0.01125
     Eigenvalues ---    0.01267   0.01507   0.01587   0.01785   0.01919
     Eigenvalues ---    0.01973   0.02014   0.02226   0.02338   0.02689
     Eigenvalues ---    0.02880   0.03307   0.03572   0.04017   0.04044
     Eigenvalues ---    0.04092   0.04147   0.04276   0.04283   0.04365
     Eigenvalues ---    0.04390   0.04414   0.04493   0.04539   0.04577
     Eigenvalues ---    0.04843   0.04963   0.05083   0.05257   0.05313
     Eigenvalues ---    0.05531   0.05721   0.05889   0.06024   0.06085
     Eigenvalues ---    0.06457   0.06564   0.06658   0.06771   0.06934
     Eigenvalues ---    0.06977   0.07138   0.07247   0.07720   0.08109
     Eigenvalues ---    0.08725   0.08986   0.09588   0.09742   0.10379
     Eigenvalues ---    0.10447   0.10677   0.10780   0.11540   0.12409
     Eigenvalues ---    0.12793   0.14314   0.16147   0.17040   0.17977
     Eigenvalues ---    0.19801   0.21318   0.21759   0.23517   0.23775
     Eigenvalues ---    0.24244   0.24989   0.25636   0.26011   0.26466
     Eigenvalues ---    0.26814   0.28408   0.28728   0.30061   0.30980
     Eigenvalues ---    0.31995   0.32246   0.33071   0.35271   0.35633
     Eigenvalues ---    0.35876   0.36119   0.36420   0.36490   0.36574
     Eigenvalues ---    0.36784   0.36856   0.36952   0.37019   0.37071
     Eigenvalues ---    0.37232   0.37370   0.37683   0.39462   0.45874
     Eigenvalues ---    0.46049   0.46642   0.53725   0.54084   0.54192
     Eigenvalues ---    0.55883   0.56188   0.56961   0.57421   0.57879
     Eigenvalues ---    0.87136   0.90488   1.31453
 Eigenvalue     1 is  -1.01D-03 should be greater than     0.000000 Eigenvector:
                          D61       D60      D132       D59      D131
   1                    0.27931   0.23980  -0.20280   0.19980  -0.19784
                          D97       D56       D21      D100      D103
   1                    0.17015   0.16697  -0.16604   0.16530   0.15818
 RFO step:  Lambda=-2.13719652D-03 EMin=-1.01088331D-03
 Quintic linear search produced a step of  0.47672.
 Iteration  1 RMS(Cart)=  0.29932412 RMS(Int)=  0.03337961
 Iteration  2 RMS(Cart)=  0.09511098 RMS(Int)=  0.00868674
 Iteration  3 RMS(Cart)=  0.01335148 RMS(Int)=  0.00131755
 Iteration  4 RMS(Cart)=  0.00062065 RMS(Int)=  0.00118386
 Iteration  5 RMS(Cart)=  0.00000128 RMS(Int)=  0.00118386
 Iteration  6 RMS(Cart)=  0.00000000 RMS(Int)=  0.00118386
 ITry= 1 IFail=0 DXMaxC= 1.86D+00 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84471   0.00010   0.00172  -0.00422  -0.00249   2.84222
    R2        2.45430  -0.00021   0.00051   0.00072   0.00124   2.45554
    R3        2.29942   0.00016  -0.00012   0.00410   0.00399   2.30341
    R4        2.94245   0.00002  -0.00045   0.00246   0.00170   2.94416
    R5        2.81662   0.00016   0.00197   0.00243   0.00412   2.82074
    R6        2.04482   0.00016  -0.00112   0.00389   0.00277   2.04759
    R7        2.89553   0.00006  -0.00155  -0.00329  -0.00473   2.89080
    R8        2.04584   0.00001   0.00015  -0.00012   0.00003   2.04587
    R9        2.04791  -0.00004  -0.00058  -0.00032  -0.00091   2.04700
   R10        2.86097   0.00014  -0.00041  -0.00170  -0.00180   2.85917
   R11        2.04679   0.00001  -0.00012   0.00024   0.00012   2.04691
   R12        2.05045   0.00003  -0.00013   0.00168   0.00155   2.05200
   R13        2.83311   0.00025   0.00030   0.00333   0.00379   2.83690
   R14        2.04258  -0.00002   0.00011  -0.00091  -0.00080   2.04178
   R15        2.04660  -0.00008   0.00021  -0.00173  -0.00152   2.04508
   R16        1.96876   0.00121  -0.00241  -0.00181  -0.00421   1.96455
   R17        1.91552   0.00022  -0.00157  -0.00002  -0.00158   1.91394
   R18        1.81652  -0.00010   0.00026  -0.00025   0.00001   1.81653
   R19        3.77333   0.00058   0.00070   0.02042   0.02113   3.79445
   R20        2.83358  -0.00025  -0.00079   0.00145   0.00066   2.83424
   R21        2.30255  -0.00046  -0.00070   0.00279   0.00209   2.30463
   R22        2.46097   0.00026   0.00117  -0.00345  -0.00228   2.45869
   R23        2.78663   0.00019  -0.00072  -0.00240  -0.00302   2.78361
   R24        2.87165   0.00008   0.00156  -0.00024   0.00138   2.87303
   R25        2.05984   0.00007  -0.00017  -0.00038  -0.00055   2.05929
   R26        1.82125  -0.00005  -0.00018   0.00001  -0.00018   1.82108
   R27        2.81506  -0.00009  -0.00090  -0.00326  -0.00419   2.81087
   R28        1.91556  -0.00003   0.00045  -0.00182  -0.00137   1.91419
   R29        3.79184   0.00005  -0.00134   0.00578   0.00445   3.79628
   R30        2.92565  -0.00008  -0.00042   0.00030  -0.00023   2.92543
   R31        2.04423  -0.00001   0.00005   0.00035   0.00040   2.04463
   R32        2.04666  -0.00004  -0.00025   0.00071   0.00046   2.04713
   R33        2.90644  -0.00007   0.00028   0.00396   0.00420   2.91064
   R34        2.04758   0.00002  -0.00004  -0.00010  -0.00014   2.04743
   R35        2.05049  -0.00001   0.00001  -0.00066  -0.00064   2.04985
   R36        2.05434   0.00000   0.00065  -0.00138  -0.00073   2.05361
   R37        2.04649   0.00002  -0.00022  -0.00013  -0.00036   2.04613
   R38        4.26729  -0.00002  -0.00495   0.01281   0.00786   4.27515
   R39        3.89129   0.00000   0.00545   0.01051   0.01596   3.90725
   R40        1.80968  -0.00010   0.00019   0.00090   0.00109   1.81077
   R41        1.80882   0.00044  -0.00025   0.00264   0.00239   1.81121
   R42        1.80600   0.00003  -0.00069   0.00101   0.00032   1.80632
   R43        1.81883  -0.00029  -0.00009  -0.00027  -0.00036   1.81847
   R44        3.25378   0.00249   0.08972  -0.04012   0.04960   3.30338
    A1        2.07653  -0.00016   0.00378  -0.00912  -0.00549   2.07103
    A2        2.10749   0.00048  -0.00209   0.01756   0.01531   2.12280
    A3        2.09760  -0.00030  -0.00013  -0.01008  -0.01036   2.08723
    A4        1.95161   0.00000   0.01072  -0.03296  -0.02177   1.92984
    A5        1.93841   0.00019  -0.00077   0.01326   0.01295   1.95136
    A6        1.91912  -0.00017  -0.00480   0.00330  -0.00180   1.91732
    A7        1.83648   0.00009  -0.00063   0.00485   0.00295   1.83943
    A8        1.93313   0.00006  -0.00435   0.01311   0.00904   1.94217
    A9        1.88259  -0.00016  -0.00031  -0.00023  -0.00029   1.88231
   A10        1.83240   0.00000   0.00109  -0.00342  -0.00380   1.82860
   A11        1.89166   0.00003  -0.00025   0.00403   0.00418   1.89583
   A12        1.95382   0.00000  -0.00023  -0.00239  -0.00213   1.95169
   A13        1.94460  -0.00001   0.00067   0.00283   0.00390   1.94850
   A14        1.95765  -0.00002  -0.00188   0.00101  -0.00043   1.95722
   A15        1.88338   0.00000   0.00064  -0.00187  -0.00148   1.88191
   A16        1.81859  -0.00005  -0.00169  -0.00526  -0.00770   1.81089
   A17        1.95205  -0.00005   0.00096   0.00134   0.00257   1.95462
   A18        1.93606   0.00003  -0.00044   0.00077   0.00048   1.93654
   A19        1.94663   0.00000   0.00123  -0.00047   0.00102   1.94765
   A20        1.91929   0.00005  -0.00061   0.00191   0.00148   1.92077
   A21        1.89110   0.00002   0.00048   0.00156   0.00191   1.89301
   A22        1.78411   0.00000   0.00058   0.00478   0.00485   1.78896
   A23        2.00845   0.00009  -0.00161   0.00459   0.00323   2.01168
   A24        1.96471  -0.00013   0.00169  -0.00738  -0.00570   1.95901
   A25        1.89289  -0.00006   0.00066   0.00031   0.00117   1.89406
   A26        1.88369   0.00012  -0.00205  -0.00029  -0.00223   1.88146
   A27        1.92021  -0.00001   0.00059  -0.00152  -0.00102   1.91919
   A28        1.86008  -0.00017  -0.00219   0.01077   0.00739   1.86747
   A29        1.97803   0.00052   0.00482   0.00471   0.00945   1.98749
   A30        1.94146  -0.00019   0.00042  -0.01254  -0.01175   1.92971
   A31        1.86557  -0.00013  -0.00409   0.01942   0.01561   1.88117
   A32        1.95229   0.00012  -0.00542  -0.00527  -0.01038   1.94191
   A33        1.86653  -0.00013   0.00614  -0.01576  -0.00978   1.85675
   A34        2.00525  -0.00025   0.00236   0.01925   0.02161   2.02686
   A35        2.30473   0.00042   0.00995  -0.10408  -0.09413   2.21059
   A36        2.09852  -0.00016   0.00203  -0.00232  -0.00034   2.09818
   A37        2.01523   0.00004  -0.00238   0.00435   0.00192   2.01716
   A38        2.16843   0.00013   0.00075  -0.00186  -0.00115   2.16728
   A39        1.89610   0.00004  -0.00053  -0.00766  -0.00808   1.88802
   A40        2.12796  -0.00009  -0.00477  -0.00155  -0.00623   2.12172
   A41        1.83194   0.00001   0.00369   0.00109   0.00478   1.83672
   A42        1.81680   0.00000  -0.00047   0.00092   0.00015   1.81695
   A43        1.87221   0.00002   0.00041   0.00320   0.00359   1.87580
   A44        1.90685   0.00004   0.00209   0.00454   0.00663   1.91348
   A45        1.93656   0.00010   0.00046   0.00055   0.00101   1.93757
   A46        1.81744  -0.00018  -0.00093  -0.00261  -0.00394   1.81350
   A47        1.86921   0.00005  -0.00082  -0.00693  -0.00771   1.86150
   A48        1.93834   0.00042   0.00429  -0.01203  -0.00758   1.93076
   A49        1.84996   0.00005   0.00125  -0.00123   0.00000   1.84996
   A50        2.21859  -0.00027  -0.00722   0.02436   0.01738   2.23596
   A51        1.74459  -0.00003   0.00421  -0.00565  -0.00162   1.74297
   A52        1.84337   0.00017   0.00027  -0.00120  -0.00176   1.84160
   A53        1.89060  -0.00006   0.00156   0.00270   0.00456   1.89515
   A54        1.90332  -0.00010  -0.00014  -0.00527  -0.00522   1.89811
   A55        1.98035  -0.00008   0.00127   0.00337   0.00481   1.98516
   A56        1.95177   0.00000  -0.00206  -0.00171  -0.00354   1.94824
   A57        1.89203   0.00005  -0.00076   0.00178   0.00089   1.89292
   A58        1.84151  -0.00005   0.00023   0.00144   0.00083   1.84235
   A59        1.95451   0.00000  -0.00036  -0.00237  -0.00249   1.95202
   A60        1.91433   0.00002   0.00012   0.00148   0.00181   1.91614
   A61        1.95508   0.00001  -0.00107  -0.00582  -0.00668   1.94840
   A62        1.91862   0.00002   0.00104   0.00550   0.00681   1.92543
   A63        1.87990  -0.00001   0.00009   0.00006   0.00003   1.87993
   A64        1.76026   0.00002   0.00241   0.00684   0.00872   1.76899
   A65        1.92013   0.00001  -0.00062  -0.00209  -0.00257   1.91757
   A66        1.96960  -0.00001  -0.00050  -0.00155  -0.00190   1.96770
   A67        1.94522   0.00002  -0.00051  -0.00089  -0.00133   1.94390
   A68        1.97341  -0.00004   0.00009  -0.00061  -0.00029   1.97312
   A69        1.89325  -0.00001  -0.00073  -0.00138  -0.00222   1.89103
   A70        2.76411   0.00054   0.00039   0.07632   0.07355   2.83766
   A71        1.64939  -0.00038   0.01072  -0.00448   0.00357   1.65296
   A72        1.55658   0.00034  -0.00046  -0.03330  -0.02793   1.52864
   A73        1.65086   0.00028   0.00668  -0.01082  -0.00766   1.64320
   A74        1.62324  -0.00059  -0.00649  -0.02293  -0.02447   1.59877
   A75        2.60248   0.00018  -0.03123   0.08161   0.04992   2.65240
   A76        2.13501  -0.00035  -0.00765  -0.03243  -0.04829   2.08672
   A77        2.17008  -0.00008  -0.01252  -0.02336  -0.04397   2.12611
   A78        1.88359   0.00017  -0.00142  -0.00711  -0.01871   1.86487
   A79        1.85822  -0.00006   0.00312  -0.00402  -0.00090   1.85732
   A80        2.13532  -0.00054  -0.03222  -0.02170  -0.05385   2.08148
   A81        2.00762   0.00055   0.02146   0.00333   0.02481   2.03244
   A82        2.73727   0.00072   0.00099   0.01916   0.02015   2.75741
    D1        1.53665  -0.00037  -0.00108  -0.15343  -0.15396   1.38269
    D2       -2.70082  -0.00013   0.00440  -0.15982  -0.15596  -2.85678
    D3       -0.61841  -0.00032   0.00039  -0.14958  -0.14923  -0.76764
    D4       -1.54476  -0.00064  -0.02265  -0.12186  -0.14394  -1.68869
    D5        0.50095  -0.00041  -0.01717  -0.12824  -0.14593   0.35502
    D6        2.58336  -0.00059  -0.02118  -0.11800  -0.13920   2.44416
    D7        0.09608  -0.00023  -0.03550   0.05242   0.01683   0.11291
    D8       -3.10535   0.00007  -0.01418   0.02201   0.00792  -3.09743
    D9        3.01445   0.00070   0.05109   0.01480   0.06584   3.08029
   D10       -0.06623   0.00041   0.02902   0.04671   0.07578   0.00955
   D11        2.08140   0.00027   0.00437  -0.09152  -0.08715   1.99425
   D12       -2.12196   0.00028   0.00561  -0.08806  -0.08257  -2.20454
   D13       -0.04677   0.00030   0.00609  -0.08921  -0.08300  -0.12976
   D14       -0.02475  -0.00001  -0.00015  -0.09237  -0.09260  -0.11734
   D15        2.05508  -0.00001   0.00109  -0.08890  -0.08802   1.96705
   D16       -2.15291   0.00002   0.00157  -0.09005  -0.08845  -2.24136
   D17       -2.05465   0.00010   0.00273  -0.10124  -0.09843  -2.15308
   D18        0.02517   0.00010   0.00397  -0.09778  -0.09385  -0.06868
   D19        2.10037   0.00013   0.00445  -0.09893  -0.09428   2.00609
   D20       -2.52521  -0.00022  -0.01360   0.11590   0.10229  -2.42292
   D21       -0.47811  -0.00020  -0.01729   0.14916   0.13184  -0.34627
   D22        1.62573  -0.00014  -0.00575   0.12288   0.11722   1.74295
   D23       -0.41041  -0.00006  -0.00151   0.08648   0.08497  -0.32544
   D24        1.63669  -0.00003  -0.00521   0.11974   0.11452   1.75121
   D25       -2.54266   0.00002   0.00633   0.09346   0.09990  -2.44276
   D26        1.65383  -0.00002  -0.00702   0.10401   0.09682   1.75066
   D27       -2.58226   0.00000  -0.01072   0.13728   0.12638  -2.45588
   D28       -0.47842   0.00006   0.00082   0.11100   0.11176  -0.36666
   D29        0.44176   0.00011   0.00190   0.06543   0.06724   0.50900
   D30        2.54695   0.00005   0.00284   0.06234   0.06509   2.61203
   D31       -1.62272   0.00006   0.00380   0.06580   0.06964  -1.55307
   D32       -1.60223   0.00007   0.00123   0.06121   0.06254  -1.53969
   D33        0.50296   0.00001   0.00218   0.05813   0.06038   0.56334
   D34        2.61648   0.00003   0.00314   0.06158   0.06494   2.68142
   D35        2.56742   0.00010   0.00125   0.06089   0.06197   2.62939
   D36       -1.61057   0.00004   0.00220   0.05780   0.05981  -1.55076
   D37        0.50295   0.00005   0.00316   0.06126   0.06437   0.56731
   D38       -0.68894  -0.00017  -0.00342  -0.01413  -0.01738  -0.70631
   D39       -2.73655  -0.00014  -0.00381  -0.01979  -0.02351  -2.76005
   D40        1.32758  -0.00009  -0.00475  -0.01501  -0.01976   1.30782
   D41       -2.79775  -0.00008  -0.00419  -0.01228  -0.01630  -2.81405
   D42        1.43782  -0.00005  -0.00458  -0.01793  -0.02243   1.41540
   D43       -0.78123   0.00000  -0.00552  -0.01315  -0.01869  -0.79992
   D44        1.38700  -0.00014  -0.00518  -0.01521  -0.02036   1.36664
   D45       -0.66061  -0.00011  -0.00557  -0.02087  -0.02649  -0.68710
   D46       -2.87967  -0.00006  -0.00651  -0.01609  -0.02275  -2.90241
   D47        0.68891   0.00011   0.00319  -0.04587  -0.04291   0.64600
   D48       -1.43135  -0.00033   0.00092  -0.06758  -0.06686  -1.49821
   D49        2.81431  -0.00017  -0.00106  -0.05741  -0.05873   2.75559
   D50        2.81765   0.00019   0.00194  -0.03791  -0.03605   2.78160
   D51        0.69738  -0.00025  -0.00033  -0.05963  -0.06000   0.63738
   D52       -1.34014  -0.00009  -0.00230  -0.04945  -0.05186  -1.39200
   D53       -1.38576   0.00022   0.00186  -0.03972  -0.03786  -1.42362
   D54        2.77716  -0.00023  -0.00041  -0.06143  -0.06181   2.71534
   D55        0.73963  -0.00006  -0.00239  -0.05126  -0.05368   0.68596
   D56       -2.05659  -0.00010  -0.00770  -0.15604  -0.16332  -2.21992
   D57       -0.01271  -0.00009  -0.01027  -0.12777  -0.13838  -0.15109
   D58        2.08082  -0.00009  -0.01549  -0.13200  -0.14756   1.93326
   D59       -2.84234   0.00027   0.05014  -0.23018  -0.17926  -3.02160
   D60        1.44069  -0.00017   0.00090  -0.28007  -0.27937   1.16132
   D61       -1.16496  -0.00035   0.03139  -0.35757  -0.32677  -1.49173
   D62        0.49507  -0.00015  -0.02049   0.03040   0.00991   0.50498
   D63        2.60447  -0.00019  -0.02535   0.02340  -0.00196   2.60251
   D64       -1.50305  -0.00019  -0.02253   0.02962   0.00709  -1.49596
   D65       -2.69269  -0.00008  -0.01272   0.03419   0.02147  -2.67121
   D66       -0.58328  -0.00012  -0.01759   0.02720   0.00960  -0.57368
   D67        1.59238  -0.00012  -0.01476   0.03341   0.01865   1.61103
   D68       -3.07460  -0.00006  -0.00500  -0.02426  -0.02925  -3.10385
   D69        0.01874   0.00000   0.00316  -0.02030  -0.01714   0.00160
   D70        3.04703  -0.00004  -0.00297   0.00573   0.00268   3.04971
   D71        1.09213  -0.00003  -0.00363   0.01097   0.00738   1.09950
   D72       -0.79629  -0.00021  -0.01002   0.02648   0.01645  -0.77984
   D73        0.75533   0.00005   0.00357   0.01185   0.01523   0.77056
   D74       -1.19957   0.00005   0.00291   0.01709   0.01993  -1.17964
   D75       -3.08798  -0.00012  -0.00348   0.03260   0.02900  -3.05898
   D76       -1.26452   0.00000   0.00125   0.00491   0.00610  -1.25842
   D77        3.06377   0.00001   0.00059   0.01015   0.01080   3.07457
   D78        1.17535  -0.00017  -0.00580   0.02566   0.01987   1.19522
   D79       -2.89341   0.00002   0.01031   0.03147   0.04186  -2.85155
   D80       -0.83762   0.00006   0.01072   0.03311   0.04377  -0.79386
   D81        1.27943   0.00005   0.00899   0.02878   0.03781   1.31724
   D82       -0.74662   0.00000   0.00574   0.02070   0.02664  -0.71999
   D83        1.30916   0.00004   0.00614   0.02234   0.02854   1.33771
   D84       -2.85697   0.00004   0.00441   0.01801   0.02259  -2.83438
   D85        1.24875   0.00003   0.00687   0.02679   0.03372   1.28247
   D86       -2.97866   0.00008   0.00728   0.02843   0.03563  -2.94303
   D87       -0.86160   0.00007   0.00555   0.02410   0.02967  -0.83193
   D88       -0.44453  -0.00016  -0.01219  -0.03951  -0.05169  -0.49622
   D89       -2.57170  -0.00014  -0.01466  -0.04427  -0.05884  -2.63054
   D90        1.65564  -0.00011  -0.01455  -0.04499  -0.05956   1.59608
   D91        1.52425  -0.00016  -0.01300  -0.04880  -0.06189   1.46236
   D92       -0.60293  -0.00014  -0.01547  -0.05355  -0.06904  -0.67196
   D93       -2.65877  -0.00012  -0.01536  -0.05427  -0.06976  -2.72852
   D94       -2.72976  -0.00035  -0.01071  -0.04122  -0.05197  -2.78173
   D95        1.42625  -0.00033  -0.01318  -0.04598  -0.05912   1.36713
   D96       -0.62959  -0.00030  -0.01306  -0.04670  -0.05984  -0.68943
   D97        0.68805  -0.00018  -0.03277  -0.20585  -0.23905   0.44900
   D98        2.68795   0.00015   0.01721  -0.15481  -0.13739   2.55056
   D99       -0.97666   0.00025  -0.01515  -0.07895  -0.09348  -1.07014
   D100       2.92689  -0.00023  -0.03674  -0.19894  -0.23634   2.69055
   D101      -1.35639   0.00009   0.01324  -0.14789  -0.13468  -1.49107
   D102       1.26219   0.00019  -0.01911  -0.07204  -0.09077   1.17142
   D103      -1.28063  -0.00036  -0.03536  -0.19102  -0.22696  -1.50759
   D104       0.71927  -0.00004   0.01462  -0.13997  -0.12531   0.59396
   D105      -2.94533   0.00006  -0.01773  -0.06411  -0.08140  -3.02673
   D106      -0.02042   0.00020   0.01546   0.05213   0.06750   0.04709
   D107      -2.15173   0.00021   0.01683   0.05971   0.07657  -2.07516
   D108       2.04531   0.00020   0.01686   0.06016   0.07693   2.12224
   D109       2.04784   0.00020   0.01823   0.05652   0.07462   2.12246
   D110      -0.08347   0.00021   0.01959   0.06410   0.08369   0.00022
   D111      -2.16961   0.00020   0.01963   0.06456   0.08404  -2.08557
   D112      -2.08855   0.00021   0.01657   0.06011   0.07670  -2.01185
   D113       2.06332   0.00022   0.01794   0.06769   0.08577   2.14909
   D114      -0.02283   0.00021   0.01798   0.06815   0.08612   0.06330
   D115       0.45680  -0.00012  -0.01277  -0.04388  -0.05666   0.40014
   D116      -1.58055  -0.00015  -0.01314  -0.04478  -0.05785  -1.63839
   D117       2.56444  -0.00013  -0.01186  -0.04184  -0.05372   2.51073
   D118       2.58774  -0.00014  -0.01368  -0.04924  -0.06302   2.52473
   D119       0.55039  -0.00017  -0.01405  -0.05013  -0.06420   0.48619
   D120      -1.58780  -0.00015  -0.01277  -0.04720  -0.06007  -1.64787
   D121      -1.60605  -0.00013  -0.01356  -0.04924  -0.06277  -1.66882
   D122       2.63978  -0.00016  -0.01393  -0.05013  -0.06395   2.57583
   D123       0.50159  -0.00014  -0.01265  -0.04720  -0.05982   0.44177
   D124       1.99482  -0.00045  -0.01209  -0.06651  -0.07762   1.91720
   D125      -0.63788   0.00015   0.05312   0.09457   0.14517  -0.49271
   D126      -1.52255   0.00007  -0.01249   0.00453  -0.00563  -1.52818
   D127       2.12794   0.00068   0.05271   0.16561   0.21715   2.34509
   D128       0.29448  -0.00031  -0.02747  -0.01828  -0.04380   0.25068
   D129      -2.33822   0.00029   0.03774   0.14280   0.17898  -2.15923
   D130      -2.42454   0.00032   0.02300   0.03303   0.05612  -2.36842
   D131      -1.68768   0.00095   0.04111   0.41652   0.45769  -1.22998
   D132       2.29587   0.00100   0.04647   0.44490   0.49131   2.78719
         Item               Value     Threshold  Converged?
 Maximum Force            0.002494     0.000450     NO 
 RMS     Force            0.000281     0.000300     YES
 Maximum Displacement     1.855195     0.001800     NO 
 RMS     Displacement     0.378754     0.001200     NO 
 Predicted change in Energy=-2.303499D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Thu Jul  7 23:19:29 2022, MaxMem=  1073741824 cpu:         3.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.130162   -1.179127   -0.123461
      2          6           0        3.582878   -0.801888   -0.026346
      3          6           0        4.109209   -0.292166   -1.401287
      4          6           0        4.441712    1.182849   -1.169125
      5          6           0        4.812105    1.241775    0.296658
      6          7           0        3.799921    0.328045    0.924552
      7          8           0        1.817922   -2.326894   -0.646541
      8          8           0        1.246051   -0.408223    0.207897
      9          1           0        5.255575    1.519307   -1.799758
     10          1           0        3.576567    1.810689   -1.360057
     11          1           0        4.989850   -0.862852   -1.667497
     12          1           0        3.376661   -0.426621   -2.187846
     13          1           0        4.725873    2.216300    0.755203
     14          1           0        5.794050    0.829027    0.487976
     15          1           0        4.160102   -1.648321    0.326387
     16          1           0        2.552348   -2.911126   -0.854689
     17          6           0       -2.137843    1.800742    0.736601
     18          6           0       -3.051218    0.983241   -0.127628
     19          8           0       -1.024623    1.388125    1.015552
     20          8           0       -2.603751    2.956621    1.110350
     21          1           0       -1.953169    3.438984    1.632589
     22          7           0       -2.722060   -0.438583    0.072047
     23          6           0       -3.757084   -1.159280   -0.716512
     24          1           0       -2.915843   -0.647731    1.044038
     25          6           0       -4.995629   -0.230569   -0.720801
     26          1           0       -3.935360   -2.121019   -0.253977
     27          1           0       -3.379020   -1.325204   -1.718043
     28          6           0       -4.561872    1.040033    0.034034
     29          1           0       -5.852990   -0.699864   -0.253284
     30          1           0       -5.268640    0.012717   -1.742036
     31          1           0       -4.822973    0.983557    1.087412
     32          1           0       -4.992978    1.944711   -0.375953
     33          1           0       -2.782644    1.240592   -1.151907
     34         29           0       -0.732238   -0.714014    0.050803
     35         17           0       -0.782577   -2.388561    1.571136
     36          8           0       -0.597763   -0.014663   -1.890308
     37          8           0        1.933078    2.305031    1.260077
     38          1           0       -0.712344   -0.623643   -2.621191
     39          1           0        0.075388    0.613994   -2.155418
     40          1           0        2.098664    2.927456    1.966363
     41          1           0        0.982358    2.156975    1.245379
     42          1           0        2.944322    0.886353    1.116904
     43          1           0        4.122790   -0.017668    1.820111
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504036   0.000000
     3  C    2.517174   1.557981   0.000000
     4  C    3.466354   2.445960   1.529747   0.000000
     5  C    3.637319   2.406635   2.393754   1.513005   0.000000
     6  N    2.481530   1.492670   2.426901   2.350760   1.501223
     7  O    1.299414   2.413578   3.155908   4.413124   4.752911
     8  O    1.218911   2.381303   3.286429   3.826219   3.930282
     9  H    4.456425   3.366133   2.180452   1.083178   2.160706
    10  H    3.544045   2.933323   2.169656   1.085871   2.143577
    11  H    3.265255   2.162559   1.082626   2.175712   2.884260
    12  H    2.526205   2.203505   1.083227   2.182321   3.319159
    13  H    4.363334   3.320650   3.364985   2.202682   1.080462
    14  H    4.222630   2.795298   2.768588   2.167946   1.082210
    15  H    2.131469   1.083538   2.196953   3.214247   2.962878
    16  H    1.926851   2.489383   3.095406   4.519867   4.866076
    17  C    5.275907   6.331068   6.926506   6.877800   6.986257
    18  C    5.614495   6.870821   7.383805   7.567599   7.879005
    19  O    4.223837   5.206801   5.917830   5.890312   5.882654
    20  O    6.405985   7.327541   7.869356   7.614515   7.654915
    21  H    6.409700   7.168325   7.738107   7.337183   7.237498
    22  N    4.912300   6.316164   6.989878   7.449107   7.722545
    23  C    5.917074   7.380996   7.943510   8.538775   8.956706
    24  H    5.206497   6.588085   7.446972   7.898275   7.990620
    25  C    7.213423   8.625512   9.130439   9.553123   9.969688
    26  H    6.139606   7.636480   8.329232   9.051430   9.387744
    27  H    5.737169   7.183573   7.565782   8.231372   8.817195
    28  C    7.052148   8.350645   8.889462   9.084741   9.379825
    29  H    7.998579   9.439148  10.036410  10.505439  10.854338
    30  H    7.666978   9.052985   9.388988   9.797365  10.358005
    31  H    7.381701   8.665253   9.359753   9.537614   9.670921
    32  H    7.782111   9.011734   9.428931   9.498576   9.853233
    33  H    5.572110   6.779269   7.064642   7.224607   7.731659
    34  Cu   2.905174   4.316700   5.072093   5.644119   5.884327
    35  Cl   3.580285   4.911892   6.095879   6.896173   6.790001
    36  O    3.452434   4.644549   4.740436   5.229766   5.968931
    37  O    3.753981   3.745620   4.308577   3.667910   3.216751
    38  H    3.824534   5.021348   4.984518   5.651213   6.520213
    39  H    3.400916   4.340525   4.202564   4.512334   5.370594
    40  H    4.607861   4.481270   5.074379   4.285419   3.604469
    41  H    3.784277   4.139427   4.772874   4.329652   4.050263
    42  H    2.543142   2.136570   3.014491   2.748821   2.070686
    43  H    3.016128   2.077477   3.233100   3.237049   2.093385
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.666791   0.000000
     8  O    2.752805   2.176787   0.000000
     9  H    3.310574   5.285890   4.880812   0.000000
    10  H    2.732684   4.552091   3.579574   1.759917   0.000000
    11  H    3.090774   3.639629   4.211866   2.400580   3.039689
    12  H    3.230433   2.901090   3.206154   2.732686   2.393900
    13  H    2.109875   5.573300   4.392815   2.700779   2.441259
    14  H    2.101935   5.201592   4.721601   2.449524   3.048953
    15  H    2.096080   2.625425   3.169159   3.969183   3.892217
    16  H    3.900559   0.961267   3.016625   5.275351   4.857979
    17  C    6.120556   5.882053   4.075512   7.821442   6.086917
    18  C    6.962361   5.910566   4.529379   8.490359   6.791986
    19  O    4.940473   4.964270   3.005850   6.883608   5.195481
    20  O    6.924663   7.110091   5.192069   8.503153   6.753695
    21  H    6.578549   7.256784   5.202476   8.211708   6.495017
    22  N    6.621988   4.969258   3.970552   8.424942   6.839799
    23  C    7.874868   5.696394   5.142954   9.464474   7.938343
    24  H    6.787334   5.299640   4.251807   8.919378   7.346761
    25  C    8.965542   7.129135   6.312893  10.455305   8.835039
    26  H    8.198867   5.770334   5.476680  10.005733   8.550485
    27  H    7.826476   5.399972   5.093268   9.091432   7.638204
    28  C    8.439166   7.245768   5.988292   9.998738   8.292863
    29  H    9.778680   7.851418   7.119981  11.433132   9.820609
    30  H    9.457744   7.542761   6.813268  10.631662   9.034173
    31  H    8.649308   7.620182   6.288375  10.497615   8.787862
    32  H    9.034379   8.044141   6.693480  10.355725   8.626907
    33  H    6.962369   5.843591   4.560487   8.069099   6.388106
    34  Cu   4.731785   3.096932   2.007938   6.653285   5.189456
    35  Cl   5.366313   3.418259   3.145711   7.943151   6.725157
    36  O    5.232639   3.567759   2.820816   6.051680   4.586731
    37  O    2.739736   5.010308   2.990123   4.584642   3.132177
    38  H    5.817091   3.633532   3.447530   6.393985   5.090304
    39  H    4.841501   3.736570   2.828540   5.270713   3.784565
    40  H    3.276673   5.874885   3.865993   5.112009   3.807418
    41  H    3.374401   4.937875   2.779594   5.285817   3.692984
    42  H    1.039595   3.834511   2.320850   3.774842   2.718357
    43  H    1.012811   4.090149   3.320752   4.092547   3.708735
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.750269   0.000000
    13  H    3.926873   4.179348   0.000000
    14  H    2.855741   3.818436   1.771141   0.000000
    15  H    2.298046   2.903050   3.929284   2.972061   0.000000
    16  H    3.285955   2.937612   5.797108   5.128364   2.361035
    17  C    7.979877   6.627465   6.876309   7.995059   7.192247
    18  C    8.392737   6.895639   7.923570   8.868005   7.689888
    19  O    6.959851   5.738149   5.815656   6.861867   6.047836
    20  O    8.942460   7.621663   7.375472   8.685451   8.220085
    21  H    8.809192   7.612208   6.846485   8.254781   8.059709
    22  N    7.917044   6.503973   7.936423   8.619974   6.992304
    23  C    8.803470   7.320650   9.247758   9.829970   8.000539
    24  H    8.360543   7.077399   8.165900   8.851681   7.182284
    25  C   10.050164   8.502111  10.132786  10.908760   9.323842
    26  H    9.123618   7.750902   9.738980  10.193855   8.129992
    27  H    8.381784   6.831353   9.184142   9.677418   7.818084
    28  C    9.886939   8.373059   9.389669  10.368013   9.131568
    29  H   10.935892   9.434174  11.019682  11.770323  10.074601
    30  H   10.296057   8.667928  10.534811  11.314699   9.794824
    31  H   10.358101   8.941472   9.633819  10.635054   9.391569
    32  H   10.450232   8.885777   9.788224  10.878929   9.858095
    33  H    8.068579   6.464503   7.808130   8.741755   7.663738
    34  Cu   5.976370   4.687984   6.234893   6.720456   4.988373
    35  Cl   6.792455   5.939564   7.225892   7.401225   5.150479
    36  O    5.656014   4.006779   6.349568   6.871922   5.497258
    37  O    5.286779   4.629690   2.839450   4.204977   4.632537
    38  H    5.786344   4.116621   7.002822   7.355973   5.786096
    39  H    5.154714   3.461550   5.715427   6.303718   5.287939
    40  H    5.994191   5.490043   2.979073   4.499434   5.279846
    41  H    5.802085   4.918810   3.775936   5.048711   5.042110
    42  H    3.872569   3.582205   2.252445   2.918867   2.920207
    43  H    3.691820   4.097277   2.547224   2.298822   2.211704
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.836066   0.000000
    18  C    6.862556   1.499818   0.000000
    19  O    5.897125   1.219560   2.361754   0.000000
    20  O    8.054638   1.301082   2.372139   2.227738   0.000000
    21  H    8.173747   1.876362   3.214770   2.334300   0.963673
    22  N    5.898449   2.407803   1.473024   2.666150   3.552391
    23  C    6.549579   3.673582   2.331400   4.117725   4.648466
    24  H    6.215243   2.587435   2.012759   2.778891   3.618446
    25  C    8.010947   3.796997   2.367683   4.626444   4.385473
    26  H    6.563192   4.426343   3.230186   4.732672   5.423743
    27  H    6.200134   4.163812   2.822373   4.514186   5.189881
    28  C    8.186185   2.635942   1.520340   3.687367   2.943807
    29  H    8.712122   4.586416   3.270865   5.411356   5.078083
    30  H    8.396672   4.375221   2.909500   5.244780   4.889203
    31  H    8.563625   2.828565   2.148358   3.820511   2.969588
    32  H    8.985561   3.067621   2.180946   4.241924   2.990228
    33  H    6.766627   2.072679   1.089729   2.794689   2.845095
    34  Cu   4.054100   2.961425   2.879267   2.331355   4.254264
    35  Cl   4.156853   4.481457   4.404723   3.824999   5.665684
    36  O    4.402864   3.545164   3.181555   3.254849   4.675089
    37  O    5.662510   4.135303   5.340043   3.106204   4.585827
    38  H    4.360198   4.380007   3.777600   4.167809   5.506370
    39  H    4.500411   3.830214   3.744855   3.444467   4.830210
    40  H    6.500246   4.552999   5.889487   3.609502   4.779783
    41  H    5.706207   3.181416   4.419562   2.161462   3.676662
    42  H    4.296705   5.177755   6.124112   4.001821   5.921754
    43  H    4.241809   6.608792   7.500793   5.396242   7.388946
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.249942   0.000000
    23  C    5.469590   1.487449   0.000000
    24  H    4.239620   1.012947   2.017153   0.000000
    25  C    5.316072   2.416815   1.548069   2.759382   0.000000
    26  H    6.196922   2.099757   1.081972   2.212427   2.217182
    27  H    5.996437   2.102882   1.083294   2.881422   2.192291
    28  C    3.887888   2.360648   2.459265   2.564774   1.540244
    29  H    5.991258   3.158611   2.195100   3.211323   1.083456
    30  H    5.841211   3.159056   2.170271   3.705948   1.084732
    31  H    3.816034   2.732633   2.997001   2.510005   2.184844
    32  H    3.937960   3.322328   3.358300   3.612703   2.202447
    33  H    3.643401   2.078789   2.626497   2.899256   2.692112
    34  Cu   4.608699   2.008907   3.152257   2.399800   4.359541
    35  Cl   5.944270   3.132296   3.948691   2.803417   5.259250
    36  O    5.116209   2.922873   3.559389   3.792711   4.555830
    37  O    4.065406   5.532553   6.948834   5.681330   7.639380
    38  H    6.011591   3.365522   3.631136   4.276669   4.702395
    39  H    5.142432   3.727632   4.461254   4.558063   5.337287
    40  H    4.097611   6.177219   7.628172   6.227193   8.217236
    41  H    3.226577   4.672937   6.108098   4.806546   6.730717
    42  H    5.546826   5.912281   7.242573   6.058074   8.226026
    43  H    6.992917   7.077067   8.356443   7.109264   9.468217
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756794   0.000000
    28  C    3.235385   3.172264   0.000000
    29  H    2.386836   2.942294   2.185584   0.000000
    30  H    2.923146   2.315442   2.170098   1.750890   0.000000
    31  H    3.496508   3.909725   1.086723   2.385855   3.024388
    32  H    4.202808   3.885667   1.082767   2.783603   2.382178
    33  H    3.665441   2.694342   2.147634   3.741646   2.834802
    34  Cu   3.511772   3.241577   4.212251   5.129792   4.931668
    35  Cl   3.652760   4.323302   5.329260   5.647060   6.071903
    36  O    4.272455   3.079380   4.530964   5.546778   4.673309
    37  O    7.504721   7.089864   6.729619   8.481892   8.132166
    38  H    4.270090   2.901555   4.963558   5.660303   4.683769
    39  H    5.213624   3.985564   5.145813   6.363175   5.393612
    40  H    8.174745   7.852705   7.187419   9.017376   8.747862
    41  H    6.688291   6.318943   5.783891   7.558405   7.252410
    42  H    7.632407   7.274102   7.585458   9.043572   8.740110
    43  H    8.582524   8.396745   8.929286  10.211784  10.044340
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.759021   0.000000
    33  H    3.040323   2.446113   0.000000
    34  Cu   4.548672   5.040322   3.077525   0.000000
    35  Cl   5.284881   6.347904   4.958425   2.262312   0.000000
    36  O    5.264566   5.044832   2.625757   2.067628   4.201327
    37  O    6.886243   7.125776   5.402660   4.204864   5.431514
    38  H    5.764903   5.473698   3.149652   2.673596   4.549228
    39  H    5.886125   5.534044   3.093220   2.698755   4.861959
    40  H    7.242953   7.532837   6.032934   4.994365   6.059521
    41  H    5.924840   6.195031   4.556531   3.550975   4.887024
    42  H    7.767960   8.145519   6.170180   4.149077   4.982085
    43  H    9.031389   9.579711   7.622410   5.214082   5.453967
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.659513   0.000000
    38  H    0.958216   5.535308   0.000000
    39  H    0.958449   4.239838   1.539225   0.000000
    40  H    5.549837   0.955862   6.446529   5.141482   0.000000
    41  H    4.128598   0.962292   5.055118   3.843020   1.536099
    42  H    4.733024   1.748073   5.442854   4.360396   2.367027
    43  H    6.004235   3.240896   6.593246   5.708353   3.576622
                   41         42         43
    41  H    0.000000
    42  H    2.341002   0.000000
    43  H    3.862862   1.643332   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.67D-01
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.189634   -1.147470   -0.019208
      2          6           0       -3.637591   -0.746629   -0.088991
      3          6           0       -4.194553   -0.456226    1.336760
      4          6           0       -4.513690    1.039858    1.333555
      5          6           0       -4.848029    1.333317   -0.112572
      6          7           0       -3.825613    0.521443   -0.853650
      7          8           0       -1.896136   -2.366301    0.322535
      8          8           0       -1.293758   -0.341787   -0.203665
      9          1           0       -5.340894    1.279549    1.990484
     10          1           0       -3.650210    1.621803    1.641546
     11          1           0       -5.084342   -1.053944    1.488708
     12          1           0       -3.482047   -0.720013    2.108857
     13          1           0       -4.745641    2.367316   -0.408817
     14          1           0       -5.827151    0.964852   -0.389577
     15          1           0       -4.210434   -1.521374   -0.584648
     16          1           0       -2.638414   -2.969513    0.418414
     17          6           0        2.113356    1.892633   -0.297144
     18          6           0        3.001215    0.940526    0.447606
     19          8           0        1.005129    1.539340   -0.663674
     20          8           0        2.594177    3.088876   -0.472153
     21          1           0        1.958984    3.653609   -0.926324
     22          7           0        2.669668   -0.428779    0.017629
     23          6           0        3.681478   -1.274419    0.705841
     24          1           0        2.885941   -0.483198   -0.970463
     25          6           0        4.924334   -0.369213    0.885918
     26          1           0        3.865976   -2.152399    0.101047
     27          1           0        3.278325   -1.593355    1.659399
     28          6           0        4.515626    1.008663    0.332053
     29          1           0        5.790372   -0.766264    0.369966
     30          1           0        5.173690   -0.293059    1.938850
     31          1           0        4.801964    1.117261   -0.710629
     32          1           0        4.941305    1.833164    0.890066
     33          1           0        2.709152    1.034934    1.493214
     34         29           0        0.678522   -0.686279   -0.051172
     35         17           0        0.757156   -2.099513   -1.816007
     36          8           0        0.500510   -0.301749    1.972571
     37          8           0       -1.940976    2.509825   -0.828367
     38          1           0        0.594141   -1.019720    2.600208
     39          1           0       -0.175631    0.283031    2.318246
     40          1           0       -2.086125    3.237634   -1.430776
     41          1           0       -0.991672    2.352805   -0.815269
     42          1           0       -2.962718    1.095476   -0.935234
     43          1           0       -4.128396    0.324715   -1.799910
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4554372      0.1626375      0.1412410
 Leave Link  202 at Thu Jul  7 23:19:29 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2541.0402147449 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3083
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.13D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     218
 GePol: Fraction of low-weight points (<1% of avg)   =       7.07%
 GePol: Cavity surface area                          =    400.618 Ang**2
 GePol: Cavity volume                                =    430.838 Ang**3
 Leave Link  301 at Thu Jul  7 23:19:30 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.31D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  1.87D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Thu Jul  7 23:19:30 2022, MaxMem=  1073741824 cpu:        12.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Thu Jul  7 23:19:31 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999090   -0.041294    0.004820    0.009507 Ang=  -4.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15515276465    
 Leave Link  401 at Thu Jul  7 23:19:36 2022, MaxMem=  1073741824 cpu:        75.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28514667.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   3080.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.88D-15 for   2379    383.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for   3080.
 Iteration    1 A^-1*A deviation from orthogonality  is 9.69D-10 for   2606   2249.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.99D-15 for    182.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.19D-14 for   2645   1152.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    571.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.67D-16 for   3073   2894.
 E= -3055.12808801253    
 DIIS: error= 7.46D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.12808801253     IErMin= 1 ErrMin= 7.46D-02
 ErrMax= 7.46D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D+00 BMatP= 5.18D+00
 IDIUse=3 WtCom= 2.54D-01 WtEn= 7.46D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=7.17D-02 MaxDP=1.69D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.86D-02    CP:  1.21D+00
 E= -3053.69033388979     Delta-E=        1.437754122745 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.73D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.12808801253     IErMin= 2 ErrMin= 4.73D-02
 ErrMax= 4.73D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D+01 BMatP= 5.18D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.754D+00 0.246D+00
 Coeff:      0.754D+00 0.246D+00
 Gap=     0.317 Goal=   None    Shift=    0.000
 Gap=     0.471 Goal=   None    Shift=    0.000
 RMSDP=1.37D-01 MaxDP=2.90D+01 DE= 1.44D+00 OVMax= 3.65D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  3.62D-02    CP:  1.19D+00 -1.65D-02
 E= -3055.16187216755     Delta-E=       -1.471538277757 Rises=F Damp=F
 DIIS: error= 2.84D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.16187216755     IErMin= 3 ErrMin= 2.84D-02
 ErrMax= 2.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.86D+00 BMatP= 5.18D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.980D-01 0.286D+00 0.616D+00
 Coeff:      0.980D-01 0.286D+00 0.616D+00
 Gap=     0.343 Goal=   None    Shift=    0.000
 Gap=     0.234 Goal=   None    Shift=    0.000
 RMSDP=4.59D-02 MaxDP=1.04D+01 DE=-1.47D+00 OVMax= 2.12D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.22D-02    CP:  8.21D-01  2.23D-01  4.72D-01
 E= -3055.55393610080     Delta-E=       -0.392063933253 Rises=F Damp=F
 DIIS: error= 3.97D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.55393610080     IErMin= 4 ErrMin= 3.97D-03
 ErrMax= 3.97D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.76D-02 BMatP= 3.86D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-02 0.295D-01 0.135D+00 0.833D+00
 Coeff:      0.166D-02 0.295D-01 0.135D+00 0.833D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.267 Goal=   None    Shift=    0.000
 RMSDP=4.83D-03 MaxDP=1.22D+00 DE=-3.92D-01 OVMax= 2.34D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.62D-03    CP:  7.83D-01  2.06D-01  4.64D-01  1.03D+00
 E= -3055.56352758145     Delta-E=       -0.009591480654 Rises=F Damp=F
 DIIS: error= 1.72D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56352758145     IErMin= 5 ErrMin= 1.72D-03
 ErrMax= 1.72D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.78D-02 BMatP= 8.76D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.265D-02-0.105D-01 0.306D-01 0.377D+00 0.605D+00
 Coeff:     -0.265D-02-0.105D-01 0.306D-01 0.377D+00 0.605D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.283 Goal=   None    Shift=    0.000
 RMSDP=1.93D-03 MaxDP=4.53D-01 DE=-9.59D-03 OVMax= 2.47D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.55D-04    CP:  8.00D-01  2.08D-01  4.73D-01  1.03D+00  8.44D-01
 E= -3055.56905711649     Delta-E=       -0.005529535042 Rises=F Damp=F
 DIIS: error= 7.83D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.56905711649     IErMin= 6 ErrMin= 7.83D-04
 ErrMax= 7.83D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.98D-03 BMatP= 2.78D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-02-0.650D-02 0.180D-01 0.336D-01 0.197D+00 0.759D+00
 Coeff:     -0.102D-02-0.650D-02 0.180D-01 0.336D-01 0.197D+00 0.759D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=2.55D-01 DE=-5.53D-03 OVMax= 1.12D-02

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.16D-04    CP:  8.08D-01  1.94D-01  4.94D-01  1.01D+00  8.22D-01
                    CP:  1.28D+00
 E= -3055.56997116392     Delta-E=       -0.000914047430 Rises=F Damp=F
 DIIS: error= 3.40D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.56997116392     IErMin= 7 ErrMin= 3.40D-04
 ErrMax= 3.40D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.04D-03 BMatP= 4.98D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.902D-04-0.136D-02 0.667D-02-0.865D-01-0.606D-01 0.261D+00
 Coeff-Com:  0.881D+00
 Coeff:      0.902D-04-0.136D-02 0.667D-02-0.865D-01-0.606D-01 0.261D+00
 Coeff:      0.881D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.15D-04 MaxDP=1.70D-01 DE=-9.14D-04 OVMax= 1.14D-02

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.53D-04    CP:  8.10D-01  1.86D-01  5.08D-01  9.92D-01  8.11D-01
                    CP:  1.44D+00  1.68D+00
 E= -3055.57030820657     Delta-E=       -0.000337042647 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57030820657     IErMin= 8 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-04 BMatP= 1.04D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.192D-03 0.600D-03-0.358D-03-0.300D-01-0.531D-01-0.126D+00
 Coeff-Com:  0.318D+00 0.891D+00
 Coeff:      0.192D-03 0.600D-03-0.358D-03-0.300D-01-0.531D-01-0.126D+00
 Coeff:      0.318D+00 0.891D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.51D-04 MaxDP=8.60D-02 DE=-3.37D-04 OVMax= 7.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.13D-04    CP:  8.11D-01  1.83D-01  5.15D-01  9.80D-01  7.83D-01
                    CP:  1.50D+00  2.08D+00  1.75D+00
 E= -3055.57039078315     Delta-E=       -0.000082576578 Rises=F Damp=F
 DIIS: error= 7.23D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57039078315     IErMin= 9 ErrMin= 7.23D-05
 ErrMax= 7.23D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.73D-05 BMatP= 1.37D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-03 0.429D-03-0.739D-03 0.238D-02-0.812D-02-0.918D-01
 Coeff-Com: -0.194D-01 0.337D+00 0.780D+00
 Coeff:      0.104D-03 0.429D-03-0.739D-03 0.238D-02-0.812D-02-0.918D-01
 Coeff:     -0.194D-01 0.337D+00 0.780D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.94D-04 MaxDP=6.04D-02 DE=-8.26D-05 OVMax= 2.70D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.67D-05    CP:  8.10D-01  1.83D-01  5.16D-01  9.73D-01  7.70D-01
                    CP:  1.48D+00  2.24D+00  2.18D+00  1.57D+00
 E= -3055.57041080783     Delta-E=       -0.000020024682 Rises=F Damp=F
 DIIS: error= 6.67D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57041080783     IErMin=10 ErrMin= 6.67D-05
 ErrMax= 6.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.15D-06 BMatP= 2.73D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.195D-04-0.503D-04 0.287D-03 0.585D-02 0.100D-01 0.107D-01
 Coeff-Com: -0.717D-01-0.144D+00 0.129D+00 0.106D+01
 Coeff:     -0.195D-04-0.503D-04 0.287D-03 0.585D-02 0.100D-01 0.107D-01
 Coeff:     -0.717D-01-0.144D+00 0.129D+00 0.106D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.45D-04 MaxDP=4.34D-02 DE=-2.00D-05 OVMax= 1.67D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.34D-05    CP:  8.10D-01  1.83D-01  5.18D-01  9.69D-01  7.58D-01
                    CP:  1.46D+00  2.35D+00  2.51D+00  1.98D+00  1.48D+00
 E= -3055.57042342134     Delta-E=       -0.000012613504 Rises=F Damp=F
 DIIS: error= 6.06D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57042342134     IErMin=11 ErrMin= 6.06D-05
 ErrMax= 6.06D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.29D-06 BMatP= 8.15D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.264D-04-0.105D-03 0.329D-03-0.200D-03 0.284D-02 0.229D-01
 Coeff-Com: -0.678D-02-0.996D-01-0.177D+00 0.128D+00 0.113D+01
 Coeff:     -0.264D-04-0.105D-03 0.329D-03-0.200D-03 0.284D-02 0.229D-01
 Coeff:     -0.678D-02-0.996D-01-0.177D+00 0.128D+00 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.41D-05 MaxDP=2.35D-02 DE=-1.26D-05 OVMax= 1.75D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.26D-05    CP:  8.10D-01  1.83D-01  5.18D-01  9.67D-01  7.51D-01
                    CP:  1.44D+00  2.39D+00  2.65D+00  2.20D+00  1.87D+00
                    CP:  1.78D+00
 E= -3055.57043293453     Delta-E=       -0.000009513195 Rises=F Damp=F
 DIIS: error= 5.01D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57043293453     IErMin=12 ErrMin= 5.01D-05
 ErrMax= 5.01D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.95D-06 BMatP= 4.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.265D-05 0.668D-04-0.319D-03-0.467D-02-0.863D-02-0.786D-02
 Coeff-Com:  0.612D-01 0.120D+00-0.105D+00-0.855D+00 0.480D-01 0.175D+01
 Coeff:      0.265D-05 0.668D-04-0.319D-03-0.467D-02-0.863D-02-0.786D-02
 Coeff:      0.612D-01 0.120D+00-0.105D+00-0.855D+00 0.480D-01 0.175D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.71D-05 MaxDP=2.63D-02 DE=-9.51D-06 OVMax= 3.13D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  8.09D-01  1.83D-01  5.19D-01  9.66D-01  7.46D-01
                    CP:  1.41D+00  2.42D+00  2.74D+00  2.36D+00  2.27D+00
                    CP:  3.00D+00  2.48D+00
 E= -3055.57044549999     Delta-E=       -0.000012565458 Rises=F Damp=F
 DIIS: error= 3.61D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57044549999     IErMin=13 ErrMin= 3.61D-05
 ErrMax= 3.61D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.81D-06 BMatP= 2.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.226D-04 0.118D-03-0.610D-03-0.142D-02-0.569D-02-0.185D-01
 Coeff-Com:  0.344D-01 0.120D+00 0.106D+00-0.457D+00-0.943D+00 0.719D+00
 Coeff-Com:  0.145D+01
 Coeff:      0.226D-04 0.118D-03-0.610D-03-0.142D-02-0.569D-02-0.185D-01
 Coeff:      0.344D-01 0.120D+00 0.106D+00-0.457D+00-0.943D+00 0.719D+00
 Coeff:      0.145D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.09D-05 MaxDP=2.05D-02 DE=-1.26D-05 OVMax= 3.70D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.51D-05    CP:  8.09D-01  1.83D-01  5.19D-01  9.67D-01  7.44D-01
                    CP:  1.39D+00  2.43D+00  2.76D+00  2.44D+00  2.57D+00
                    CP:  3.00D+00  3.00D+00  2.39D+00
 E= -3055.57045420212     Delta-E=       -0.000008702134 Rises=F Damp=F
 DIIS: error= 1.34D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57045420212     IErMin=14 ErrMin= 1.34D-05
 ErrMax= 1.34D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.87D-07 BMatP= 1.81D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.395D-04-0.224D-03 0.117D-02 0.574D-03-0.575D-02
 Coeff-Com: -0.807D-02 0.546D-02 0.101D+00 0.139D+00-0.505D+00-0.414D+00
 Coeff-Com:  0.746D+00 0.939D+00
 Coeff:      0.137D-04 0.395D-04-0.224D-03 0.117D-02 0.574D-03-0.575D-02
 Coeff:     -0.807D-02 0.546D-02 0.101D+00 0.139D+00-0.505D+00-0.414D+00
 Coeff:      0.746D+00 0.939D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.63D-05 MaxDP=1.22D-02 DE=-8.70D-06 OVMax= 2.01D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  8.61D-06    CP:  8.08D-01  1.84D-01  5.19D-01  9.67D-01  7.44D-01
                    CP:  1.38D+00  2.43D+00  2.77D+00  2.47D+00  2.70D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.54D+00
 E= -3055.57045621739     Delta-E=       -0.000002015271 Rises=F Damp=F
 DIIS: error= 4.67D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57045621739     IErMin=15 ErrMin= 4.67D-06
 ErrMax= 4.67D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.31D-07 BMatP= 5.87D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.423D-06-0.153D-04 0.166D-03 0.517D-03 0.158D-02 0.349D-02
 Coeff-Com: -0.128D-01-0.357D-01-0.607D-02 0.174D+00 0.158D+00-0.344D+00
 Coeff-Com: -0.241D+00 0.291D+00 0.101D+01
 Coeff:     -0.423D-06-0.153D-04 0.166D-03 0.517D-03 0.158D-02 0.349D-02
 Coeff:     -0.128D-01-0.357D-01-0.607D-02 0.174D+00 0.158D+00-0.344D+00
 Coeff:     -0.241D+00 0.291D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.01D-05 MaxDP=5.39D-03 DE=-2.02D-06 OVMax= 8.00D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.65D-06    CP:  8.08D-01  1.84D-01  5.20D-01  9.67D-01  7.44D-01
                    CP:  1.38D+00  2.44D+00  2.78D+00  2.48D+00  2.75D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.71D+00  1.84D+00
 E= -3055.57045648402     Delta-E=       -0.000000266624 Rises=F Damp=F
 DIIS: error= 2.74D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57045648402     IErMin=16 ErrMin= 2.74D-06
 ErrMax= 2.74D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.96D-08 BMatP= 1.31D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-05-0.982D-05 0.103D-03 0.652D-04 0.535D-03 0.166D-02
 Coeff-Com: -0.415D-02-0.131D-01-0.132D-01 0.489D-01 0.117D+00-0.808D-01
 Coeff-Com: -0.177D+00-0.600D-02 0.370D+00 0.756D+00
 Coeff:     -0.144D-05-0.982D-05 0.103D-03 0.652D-04 0.535D-03 0.166D-02
 Coeff:     -0.415D-02-0.131D-01-0.132D-01 0.489D-01 0.117D+00-0.808D-01
 Coeff:     -0.177D+00-0.600D-02 0.370D+00 0.756D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.43D-06 MaxDP=8.02D-04 DE=-2.67D-07 OVMax= 1.53D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  9.81D-07    CP:  8.08D-01  1.84D-01  5.20D-01  9.67D-01  7.44D-01
                    CP:  1.38D+00  2.44D+00  2.79D+00  2.49D+00  2.76D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.75D+00  2.00D+00
                    CP:  1.17D+00
 E= -3055.57045651142     Delta-E=       -0.000000027401 Rises=F Damp=F
 DIIS: error= 2.13D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57045651142     IErMin=17 ErrMin= 2.13D-06
 ErrMax= 2.13D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-08 BMatP= 2.96D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.360D-06 0.220D-05-0.304D-04-0.133D-03-0.370D-03-0.781D-03
 Coeff-Com:  0.326D-02 0.915D-02 0.508D-03-0.444D-01-0.323D-01 0.901D-01
 Coeff-Com:  0.486D-01-0.913D-01-0.258D+00 0.166D+00 0.111D+01
 Coeff:     -0.360D-06 0.220D-05-0.304D-04-0.133D-03-0.370D-03-0.781D-03
 Coeff:      0.326D-02 0.915D-02 0.508D-03-0.444D-01-0.323D-01 0.901D-01
 Coeff:      0.486D-01-0.913D-01-0.258D+00 0.166D+00 0.111D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=1.28D-03 DE=-2.74D-08 OVMax= 9.79D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.00D-07    CP:  8.08D-01  1.84D-01  5.20D-01  9.67D-01  7.44D-01
                    CP:  1.38D+00  2.44D+00  2.79D+00  2.50D+00  2.78D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.78D+00  2.06D+00
                    CP:  1.31D+00  1.57D+00
 E= -3055.57045653215     Delta-E=       -0.000000020729 Rises=F Damp=F
 DIIS: error= 1.97D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57045653215     IErMin=18 ErrMin= 1.97D-06
 ErrMax= 1.97D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.08D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.354D-06 0.285D-05-0.306D-04 0.161D-04-0.788D-04-0.160D-03
 Coeff-Com:  0.594D-03 0.152D-02 0.380D-02-0.556D-02-0.256D-01 0.676D-02
 Coeff-Com:  0.366D-01 0.201D-01-0.432D-01-0.281D+00-0.282D+00 0.157D+01
 Coeff:      0.354D-06 0.285D-05-0.306D-04 0.161D-04-0.788D-04-0.160D-03
 Coeff:      0.594D-03 0.152D-02 0.380D-02-0.556D-02-0.256D-01 0.676D-02
 Coeff:      0.366D-01 0.201D-01-0.432D-01-0.281D+00-0.282D+00 0.157D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.76D-06 MaxDP=1.55D-03 DE=-2.07D-08 OVMax= 8.35D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  6.83D-07    CP:  8.08D-01  1.84D-01  5.20D-01  9.67D-01  7.44D-01
                    CP:  1.38D+00  2.44D+00  2.80D+00  2.51D+00  2.80D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.82D+00  2.09D+00
                    CP:  1.43D+00  2.15D+00  2.20D+00
 E= -3055.57045655100     Delta-E=       -0.000000018855 Rises=F Damp=F
 DIIS: error= 1.65D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57045655100     IErMin=19 ErrMin= 1.65D-06
 ErrMax= 1.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-09 BMatP= 6.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.596D-06-0.829D-06 0.205D-04 0.599D-04 0.205D-03 0.441D-03
 Coeff-Com: -0.223D-02-0.626D-02-0.559D-03 0.287D-01 0.242D-01-0.590D-01
 Coeff-Com: -0.365D-01 0.601D-01 0.187D+00-0.108D+00-0.785D+00-0.101D+00
 Coeff-Com:  0.180D+01
 Coeff:      0.596D-06-0.829D-06 0.205D-04 0.599D-04 0.205D-03 0.441D-03
 Coeff:     -0.223D-02-0.626D-02-0.559D-03 0.287D-01 0.242D-01-0.590D-01
 Coeff:     -0.365D-01 0.601D-01 0.187D+00-0.108D+00-0.785D+00-0.101D+00
 Coeff:      0.180D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.44D-06 MaxDP=1.46D-03 DE=-1.89D-08 OVMax= 1.22D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.48D-07    CP:  8.08D-01  1.84D-01  5.20D-01  9.67D-01  7.43D-01
                    CP:  1.38D+00  2.44D+00  2.80D+00  2.52D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.86D+00  2.12D+00
                    CP:  1.56D+00  2.89D+00  3.00D+00  2.51D+00
 E= -3055.57045657017     Delta-E=       -0.000000019164 Rises=F Damp=F
 DIIS: error= 1.08D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57045657017     IErMin=20 ErrMin= 1.08D-06
 ErrMax= 1.08D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.83D-09 BMatP= 3.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.110D-06-0.177D-05 0.292D-04 0.925D-08 0.937D-04 0.124D-03
 Coeff-Com: -0.898D-03-0.209D-02-0.226D-02 0.994D-02 0.204D-01-0.181D-01
 Coeff-Com: -0.289D-01-0.684D-03 0.656D-01 0.180D+00 0.375D-01-0.125D+01
 Coeff-Com:  0.476D+00 0.151D+01
 Coeff:      0.110D-06-0.177D-05 0.292D-04 0.925D-08 0.937D-04 0.124D-03
 Coeff:     -0.898D-03-0.209D-02-0.226D-02 0.994D-02 0.204D-01-0.181D-01
 Coeff:     -0.289D-01-0.684D-03 0.656D-01 0.180D+00 0.375D-01-0.125D+01
 Coeff:      0.476D+00 0.151D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.84D-06 MaxDP=1.54D-03 DE=-1.92D-08 OVMax= 1.28D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57045658137     Delta-E=       -0.000000011204 Rises=F Damp=F
 DIIS: error= 4.53D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57045658137     IErMin=20 ErrMin= 4.53D-07
 ErrMax= 4.53D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.84D-10 BMatP= 1.83D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.174D-06 0.985D-06-0.162D-04-0.508D-04-0.207D-03 0.688D-03
 Coeff-Com:  0.226D-02 0.172D-03-0.880D-02-0.617D-02 0.182D-01 0.905D-02
 Coeff-Com: -0.241D-01-0.617D-01 0.103D+00 0.354D+00-0.358D+00-0.629D+00
 Coeff-Com:  0.475D+00 0.113D+01
 Coeff:     -0.174D-06 0.985D-06-0.162D-04-0.508D-04-0.207D-03 0.688D-03
 Coeff:      0.226D-02 0.172D-03-0.880D-02-0.617D-02 0.182D-01 0.905D-02
 Coeff:     -0.241D-01-0.617D-01 0.103D+00 0.354D+00-0.358D+00-0.629D+00
 Coeff:      0.475D+00 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.64D-06 MaxDP=7.35D-04 DE=-1.12D-08 OVMax= 6.73D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.83D-06    CP:  1.00D+00
 E= -3055.57045658348     Delta-E=       -0.000000002106 Rises=F Damp=F
 DIIS: error= 1.14D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57045658348     IErMin=20 ErrMin= 1.14D-07
 ErrMax= 1.14D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.70D-11 BMatP= 4.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.411D-05-0.303D-05-0.195D-04-0.474D-04 0.323D-03 0.805D-03
 Coeff-Com:  0.368D-03-0.366D-02-0.452D-02 0.762D-02 0.614D-02-0.611D-02
 Coeff-Com: -0.270D-01 0.191D-02 0.953D-01 0.105D+00-0.274D+00-0.128D+00
 Coeff-Com:  0.360D+00 0.865D+00
 Coeff:     -0.411D-05-0.303D-05-0.195D-04-0.474D-04 0.323D-03 0.805D-03
 Coeff:      0.368D-03-0.366D-02-0.452D-02 0.762D-02 0.614D-02-0.611D-02
 Coeff:     -0.270D-01 0.191D-02 0.953D-01 0.105D+00-0.274D+00-0.128D+00
 Coeff:      0.360D+00 0.865D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.14D-07 MaxDP=6.81D-05 DE=-2.11D-09 OVMax= 1.59D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.67D-07    CP:  1.00D+00  1.18D+00
 E= -3055.57045658359     Delta-E=       -0.000000000116 Rises=F Damp=F
 DIIS: error= 5.75D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57045658359     IErMin=20 ErrMin= 5.75D-08
 ErrMax= 5.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-11 BMatP= 8.70D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.201D-05 0.965D-05 0.542D-04-0.106D-03-0.452D-03-0.160D-03
 Coeff-Com:  0.152D-02 0.169D-02-0.283D-02-0.270D-02 0.385D-02 0.108D-01
 Coeff-Com: -0.157D-01-0.556D-01 0.744D-01 0.842D-01-0.112D+00-0.164D+00
 Coeff-Com:  0.168D+00 0.101D+01
 Coeff:      0.201D-05 0.965D-05 0.542D-04-0.106D-03-0.452D-03-0.160D-03
 Coeff:      0.152D-02 0.169D-02-0.283D-02-0.270D-02 0.385D-02 0.108D-01
 Coeff:     -0.157D-01-0.556D-01 0.744D-01 0.842D-01-0.112D+00-0.164D+00
 Coeff:      0.168D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.24D-07 MaxDP=2.87D-05 DE=-1.16D-10 OVMax= 4.72D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.76D-08    CP:  1.00D+00  1.21D+00  1.56D+00
 E= -3055.57045658378     Delta-E=       -0.000000000191 Rises=F Damp=F
 DIIS: error= 4.91D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57045658378     IErMin=20 ErrMin= 4.91D-08
 ErrMax= 4.91D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.41D-12 BMatP= 1.85D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.955D-06 0.123D-04-0.455D-04-0.131D-03-0.812D-04 0.532D-03
 Coeff-Com:  0.593D-03-0.113D-02-0.753D-03 0.130D-02 0.436D-02-0.451D-02
 Coeff-Com: -0.220D-01 0.412D-02 0.538D-01-0.526D-02-0.887D-01-0.107D+00
 Coeff-Com:  0.176D+00 0.989D+00
 Coeff:      0.955D-06 0.123D-04-0.455D-04-0.131D-03-0.812D-04 0.532D-03
 Coeff:      0.593D-03-0.113D-02-0.753D-03 0.130D-02 0.436D-02-0.451D-02
 Coeff:     -0.220D-01 0.412D-02 0.538D-01-0.526D-02-0.887D-01-0.107D+00
 Coeff:      0.176D+00 0.989D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.06D-08 MaxDP=1.10D-05 DE=-1.91D-10 OVMax= 1.75D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.20D-08    CP:  1.00D+00  1.22D+00  1.70D+00  1.32D+00
 E= -3055.57045658363     Delta-E=        0.000000000150 Rises=F Damp=F
 DIIS: error= 4.48D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57045658378     IErMin=20 ErrMin= 4.48D-08
 ErrMax= 4.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.59D-12 BMatP= 6.41D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-05 0.487D-05 0.697D-04 0.484D-04-0.139D-03-0.380D-03
 Coeff-Com:  0.246D-03 0.727D-03-0.654D-03-0.206D-02 0.326D-02 0.114D-01
 Coeff-Com: -0.187D-01-0.174D-01 0.305D-01 0.398D-01-0.597D-01-0.321D+00
 Coeff-Com:  0.721D-01 0.126D+01
 Coeff:     -0.851D-05 0.487D-05 0.697D-04 0.484D-04-0.139D-03-0.380D-03
 Coeff:      0.246D-03 0.727D-03-0.654D-03-0.206D-02 0.326D-02 0.114D-01
 Coeff:     -0.187D-01-0.174D-01 0.305D-01 0.398D-01-0.597D-01-0.321D+00
 Coeff:      0.721D-01 0.126D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.94D-08 MaxDP=1.10D-05 DE= 1.50D-10 OVMax= 1.84D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.15D-08    CP:  1.00D+00  1.21D+00  1.76D+00  1.53D+00  1.23D+00
 E= -3055.57045658359     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 3.70D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57045658378     IErMin=20 ErrMin= 3.70D-08
 ErrMax= 3.70D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.22D-12 BMatP= 3.59D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.269D-04 0.609D-04 0.195D-04-0.329D-03-0.312D-03 0.697D-03
 Coeff-Com:  0.542D-03-0.859D-03-0.294D-02 0.225D-02 0.133D-01 0.170D-03
 Coeff-Com: -0.335D-01 0.312D-02 0.527D-01 0.516D-01-0.135D+00-0.511D+00
 Coeff-Com:  0.207D+00 0.135D+01
 Coeff:      0.269D-04 0.609D-04 0.195D-04-0.329D-03-0.312D-03 0.697D-03
 Coeff:      0.542D-03-0.859D-03-0.294D-02 0.225D-02 0.133D-01 0.170D-03
 Coeff:     -0.335D-01 0.312D-02 0.527D-01 0.516D-01-0.135D+00-0.511D+00
 Coeff:      0.207D+00 0.135D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=1.18D-05 DE= 4.55D-11 OVMax= 2.05D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  1.04D-08    CP:  1.00D+00  1.20D+00  1.77D+00  1.56D+00  1.28D+00
                    CP:  1.94D+00
 E= -3055.57045658361     Delta-E=       -0.000000000021 Rises=F Damp=F
 DIIS: error= 2.83D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57045658378     IErMin=20 ErrMin= 2.83D-08
 ErrMax= 2.83D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.37D-12 BMatP= 2.22D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-05 0.303D-04 0.544D-04 0.321D-04-0.818D-04-0.199D-03
 Coeff-Com:  0.966D-04 0.265D-03 0.443D-03 0.380D-03 0.268D-02-0.585D-02
 Coeff-Com: -0.662D-02 0.862D-02 0.456D-01 0.708D-01-0.258D+00-0.471D+00
 Coeff-Com:  0.449D+00 0.116D+01
 Coeff:     -0.138D-05 0.303D-04 0.544D-04 0.321D-04-0.818D-04-0.199D-03
 Coeff:      0.966D-04 0.265D-03 0.443D-03 0.380D-03 0.268D-02-0.585D-02
 Coeff:     -0.662D-02 0.862D-02 0.456D-01 0.708D-01-0.258D+00-0.471D+00
 Coeff:      0.449D+00 0.116D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.19D-08 MaxDP=1.21D-05 DE=-2.09D-11 OVMax= 1.89D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  1.30D-08    CP:  1.00D+00  1.19D+00  1.82D+00  1.52D+00  1.45D+00
                    CP:  2.46D+00  2.25D+00
 E= -3055.57045658360     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57045658378     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.83D-13 BMatP= 1.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.567D-04-0.838D-04 0.114D-03 0.156D-03-0.136D-03-0.294D-05
 Coeff-Com:  0.400D-03-0.900D-03-0.377D-02 0.834D-03 0.147D-01-0.296D-02
 Coeff-Com: -0.301D-01-0.305D-01 0.987D-01 0.367D+00-0.200D+00-0.955D+00
 Coeff-Com: -0.799D-02 0.175D+01
 Coeff:     -0.567D-04-0.838D-04 0.114D-03 0.156D-03-0.136D-03-0.294D-05
 Coeff:      0.400D-03-0.900D-03-0.377D-02 0.834D-03 0.147D-01-0.296D-02
 Coeff:     -0.301D-01-0.305D-01 0.987D-01 0.367D+00-0.200D+00-0.955D+00
 Coeff:     -0.799D-02 0.175D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=1.12D-05 DE= 4.55D-12 OVMax= 2.28D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  1.07D-08    CP:  1.00D+00  1.18D+00  1.82D+00  1.46D+00  1.70D+00
                    CP:  2.93D+00  3.00D+00  1.85D+00
 E= -3055.57045658363     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.16D-08 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57045658378     IErMin=20 ErrMin= 1.16D-08
 ErrMax= 1.16D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.33D-13 BMatP= 7.83D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.178D-05-0.109D-03-0.294D-04 0.215D-03 0.118D-03-0.444D-04
 Coeff-Com: -0.841D-03-0.132D-02 0.715D-03 0.402D-02 0.111D-02-0.605D-02
 Coeff-Com: -0.193D-01-0.214D-01 0.158D+00 0.220D+00-0.400D+00-0.660D+00
 Coeff-Com:  0.420D+00 0.130D+01
 Coeff:      0.178D-05-0.109D-03-0.294D-04 0.215D-03 0.118D-03-0.444D-04
 Coeff:     -0.841D-03-0.132D-02 0.715D-03 0.402D-02 0.111D-02-0.605D-02
 Coeff:     -0.193D-01-0.214D-01 0.158D+00 0.220D+00-0.400D+00-0.660D+00
 Coeff:      0.420D+00 0.130D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.16D-08 MaxDP=1.57D-05 DE=-2.55D-11 OVMax= 1.64D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  9.28D-09    CP:  1.00D+00  1.16D+00  1.87D+00  1.47D+00  1.77D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.70D+00
 E= -3055.57045658359     Delta-E=        0.000000000044 Rises=F Damp=F
 DIIS: error= 5.08D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57045658378     IErMin=20 ErrMin= 5.08D-09
 ErrMax= 5.08D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.40D-13 BMatP= 3.33D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.652D-04 0.218D-04 0.167D-03-0.945D-04-0.439D-03 0.767D-04
 Coeff-Com:  0.165D-02-0.937D-03-0.326D-02 0.365D-02 0.607D-02-0.983D-02
 Coeff-Com: -0.589D-01 0.128D-01 0.238D+00 0.363D-01-0.433D+00-0.346D+00
 Coeff-Com:  0.696D+00 0.858D+00
 Coeff:     -0.652D-04 0.218D-04 0.167D-03-0.945D-04-0.439D-03 0.767D-04
 Coeff:      0.165D-02-0.937D-03-0.326D-02 0.365D-02 0.607D-02-0.983D-02
 Coeff:     -0.589D-01 0.128D-01 0.238D+00 0.363D-01-0.433D+00-0.346D+00
 Coeff:      0.696D+00 0.858D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.72D-08 MaxDP=7.58D-06 DE= 4.37D-11 OVMax= 8.29D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  5.86D-09    CP:  1.00D+00  1.16D+00  1.88D+00  1.52D+00  1.79D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00  2.18D+00  1.34D+00
 E= -3055.57045658365     Delta-E=       -0.000000000068 Rises=F Damp=F
 DIIS: error= 1.85D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=13 EnMin= -3055.57045658378     IErMin=20 ErrMin= 1.85D-09
 ErrMax= 1.85D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.26D-14 BMatP= 1.40D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.807D-05-0.208D-05-0.514D-04-0.599D-04 0.403D-03 0.932D-03
 Coeff-Com: -0.147D-02-0.220D-02 0.195D-02 0.489D-02 0.256D-02-0.205D-01
 Coeff-Com: -0.546D-01 0.308D-01 0.158D+00 0.713D-02-0.272D+00-0.762D-01
 Coeff-Com:  0.337D+00 0.883D+00
 Coeff:      0.807D-05-0.208D-05-0.514D-04-0.599D-04 0.403D-03 0.932D-03
 Coeff:     -0.147D-02-0.220D-02 0.195D-02 0.489D-02 0.256D-02-0.205D-01
 Coeff:     -0.546D-01 0.308D-01 0.158D+00 0.713D-02-0.272D+00-0.762D-01
 Coeff:      0.337D+00 0.883D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.52D-09 MaxDP=1.69D-06 DE=-6.82D-11 OVMax= 2.84D-07

 Cycle  32  Pass 1  IDiag  1:
 RMSU=  1.45D-09    CP:  1.00D+00  1.15D+00  1.89D+00  1.54D+00  1.84D+00
                    CP:  3.00D+00  3.00D+00  2.61D+00  2.20D+00  1.53D+00
                    CP:  1.12D+00
 E= -3055.57045658358     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 1.28D-09 at cycle  32 NSaved=  20.
 NSaved=20 IEnMin=12 EnMin= -3055.57045658378     IErMin=20 ErrMin= 1.28D-09
 ErrMax= 1.28D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.16D-15 BMatP= 3.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.142D-04 0.638D-05 0.829D-04 0.661D-04-0.280D-03-0.709D-03
 Coeff-Com:  0.131D-02 0.299D-03-0.170D-02-0.143D-02 0.485D-02 0.834D-02
 Coeff-Com: -0.165D-01-0.166D-01 0.301D-01 0.513D-01-0.101D+00-0.696D-01
 Coeff-Com:  0.102D+00 0.101D+01
 Coeff:     -0.142D-04 0.638D-05 0.829D-04 0.661D-04-0.280D-03-0.709D-03
 Coeff:      0.131D-02 0.299D-03-0.170D-02-0.143D-02 0.485D-02 0.834D-02
 Coeff:     -0.165D-01-0.166D-01 0.301D-01 0.513D-01-0.101D+00-0.696D-01
 Coeff:      0.102D+00 0.101D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.16D-09 MaxDP=8.98D-07 DE= 7.46D-11 OVMax= 7.23D-08

 Error on total polarization charges =  0.01372
 SCF Done:  E(UBHandHLYP) =  -3055.57045658     A.U. after   32 cycles
            NFock= 32  Conv=0.32D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044802785545D+03 PE=-1.228140576705D+04 EE= 3.639992310176D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Thu Jul  7 23:30:29 2022, MaxMem=  1073741824 cpu:     10395.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.98380711D+02


 **** Warning!!: The largest beta MO coefficient is  0.96644014D+02

 Leave Link  801 at Thu Jul  7 23:30:29 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Thu Jul  7 23:30:32 2022, MaxMem=  1073741824 cpu:        47.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Thu Jul  7 23:30:33 2022, MaxMem=  1073741824 cpu:         1.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     257
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Thu Jul  7 23:42:41 2022, MaxMem=  1073741824 cpu:     11600.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.49D+02 2.18D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.03D+01 3.79D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 3.02D-01 1.48D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.93D-03 6.29D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.35D-05 6.65D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.66D-07 4.51D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.01D-09 3.73D-06.
     40 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.01D-11 3.55D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.54D-13 3.18D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.34D-14 8.12D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 9.24D-15 7.01D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.28 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 00:45:57 2022, MaxMem=  1073741824 cpu:     60608.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     257
 Leave Link  701 at Fri Jul  8 00:46:16 2022, MaxMem=  1073741824 cpu:       296.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 00:46:16 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 00:54:39 2022, MaxMem=  1073741824 cpu:      8045.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.75580405D+00 2.23113575D+00 2.66480391D+00
 Polarizability= 2.34070025D+02 4.91656451D+00 2.24198053D+02
                 3.55327405D+00 1.50299484D+00 1.96570465D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000182770   -0.000480947    0.000678011
      2        6          -0.000374450    0.000624034   -0.001733471
      3        6           0.000196458    0.000047147    0.000238193
      4        6          -0.000005549   -0.000434634    0.000398478
      5        6          -0.000178939    0.000243429   -0.000327083
      6        7           0.000647300   -0.001257058    0.001942855
      7        8           0.000135783    0.000563999   -0.000492825
      8        8           0.000790569   -0.001415636   -0.000572753
      9        1          -0.000168121    0.000093020   -0.000036432
     10        1           0.000185963   -0.000060129   -0.000253139
     11        1           0.000406337    0.000206206    0.000301321
     12        1           0.000105509   -0.000152325   -0.000375699
     13        1           0.000035910    0.000360844    0.000120652
     14        1           0.000542121   -0.000227783    0.000235947
     15        1          -0.000696143    0.000323419   -0.000485016
     16        1           0.001052733    0.000920005    0.000328716
     17        6           0.002348396   -0.002173284    0.000401747
     18        6           0.000134616    0.000781558   -0.000094506
     19        8           0.000529236    0.003155207   -0.000043764
     20        8          -0.000730995    0.001523557    0.000347310
     21        1           0.000236367    0.000027927   -0.000420812
     22        7          -0.000598068    0.000023829   -0.000381873
     23        6           0.000683423   -0.000191047   -0.000235290
     24        1           0.000304278   -0.001117193    0.000824793
     25        6           0.000134499    0.000192897    0.000013819
     26        1           0.000043604   -0.000053114   -0.000318994
     27        1           0.000071989    0.000424570    0.000025402
     28        6           0.000103236   -0.000143987   -0.000074426
     29        1           0.000062787   -0.000074263    0.000352393
     30        1          -0.000345141   -0.000168630    0.000043175
     31        1          -0.000408251    0.000183971   -0.000262196
     32        1           0.000088212    0.000098194   -0.000254787
     33        1           0.000009740    0.000068256   -0.000266807
     34       29           0.000242297   -0.001228357    0.000664935
     35       17          -0.000632088    0.000123840    0.000785259
     36        8          -0.000815379    0.000812306   -0.000617052
     37        8          -0.003941391    0.000401123    0.000828562
     38        1          -0.000217209   -0.000426812    0.000145853
     39        1          -0.000026710   -0.000062290    0.001277908
     40        1          -0.000119042    0.000543388    0.000084549
     41        1           0.001564304   -0.001123492    0.000035281
     42        1          -0.000905083   -0.000903739   -0.003891361
     43        1          -0.000310337   -0.000048005    0.001063125
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003941391 RMS     0.000844397
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 00:54:39 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.019622730 RMS     0.002264634
 Search for a local minimum.
 Step number   6 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .22646D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  5.13D-04 DEPred=-2.30D-03 R=-2.23D-01
 Trust test=-2.23D-01 RLast= 1.28D+00 DXMaxT set to 2.12D-01
 ITU= -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quintic linear search produced a step of -0.60208.
 Iteration  1 RMS(Cart)=  0.21780462 RMS(Int)=  0.01277265
 Iteration  2 RMS(Cart)=  0.02524715 RMS(Int)=  0.00077114
 Iteration  3 RMS(Cart)=  0.00077428 RMS(Int)=  0.00025535
 Iteration  4 RMS(Cart)=  0.00000178 RMS(Int)=  0.00025535
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00025535
 ITry= 1 IFail=0 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84222  -0.00338   0.00150   0.00000   0.00150   2.84372
    R2        2.45554  -0.00152  -0.00074   0.00000  -0.00074   2.45479
    R3        2.30341  -0.00081  -0.00240   0.00000  -0.00240   2.30101
    R4        2.94416  -0.00040  -0.00103   0.00000  -0.00095   2.94321
    R5        2.82074  -0.00249  -0.00248   0.00000  -0.00241   2.81832
    R6        2.04759  -0.00078  -0.00167   0.00000  -0.00167   2.04592
    R7        2.89080   0.00015   0.00284   0.00000   0.00282   2.89362
    R8        2.04587   0.00015  -0.00002   0.00000  -0.00002   2.04585
    R9        2.04700   0.00023   0.00055   0.00000   0.00055   2.04755
   R10        2.85917   0.00016   0.00109   0.00000   0.00101   2.86018
   R11        2.04691  -0.00007  -0.00007   0.00000  -0.00007   2.04684
   R12        2.05200  -0.00014  -0.00093   0.00000  -0.00093   2.05107
   R13        2.83690   0.00074  -0.00228   0.00000  -0.00232   2.83458
   R14        2.04178   0.00037   0.00048   0.00000   0.00048   2.04226
   R15        2.04508   0.00062   0.00092   0.00000   0.00092   2.04600
   R16        1.96455   0.00166   0.00254   0.00000   0.00254   1.96709
   R17        1.91394   0.00085   0.00095   0.00000   0.00095   1.91489
   R18        1.81653   0.00017  -0.00001   0.00000  -0.00001   1.81652
   R19        3.79445  -0.00163  -0.01272   0.00000  -0.01272   3.78173
   R20        2.83424   0.00301  -0.00040   0.00000  -0.00040   2.83385
   R21        2.30463  -0.00059  -0.00126   0.00000  -0.00126   2.30338
   R22        2.45869   0.00154   0.00137   0.00000   0.00137   2.46006
   R23        2.78361   0.00336   0.00182   0.00000   0.00180   2.78541
   R24        2.87303   0.00059  -0.00083   0.00000  -0.00084   2.87218
   R25        2.05929   0.00026   0.00033   0.00000   0.00033   2.05962
   R26        1.82108  -0.00005   0.00011   0.00000   0.00011   1.82118
   R27        2.81087  -0.00072   0.00252   0.00000   0.00252   2.81340
   R28        1.91419   0.00097   0.00082   0.00000   0.00082   1.91501
   R29        3.79628  -0.00230  -0.00268   0.00000  -0.00268   3.79361
   R30        2.92543  -0.00042   0.00014   0.00000   0.00016   2.92559
   R31        2.04463  -0.00010  -0.00024   0.00000  -0.00024   2.04439
   R32        2.04713  -0.00007  -0.00028   0.00000  -0.00028   2.04685
   R33        2.91064  -0.00003  -0.00253   0.00000  -0.00252   2.90812
   R34        2.04743   0.00014   0.00008   0.00000   0.00008   2.04752
   R35        2.04985   0.00000   0.00039   0.00000   0.00039   2.05023
   R36        2.05361  -0.00016   0.00044   0.00000   0.00044   2.05405
   R37        2.04613   0.00014   0.00021   0.00000   0.00021   2.04635
   R38        4.27515   0.00045  -0.00473   0.00000  -0.00473   4.27042
   R39        3.90725  -0.00072  -0.00961   0.00000  -0.00961   3.89764
   R40        1.81077   0.00018  -0.00065   0.00000  -0.00065   1.81011
   R41        1.81121  -0.00041  -0.00144   0.00000  -0.00144   1.80977
   R42        1.80632   0.00039  -0.00019   0.00000  -0.00019   1.80613
   R43        1.81847  -0.00138   0.00022   0.00000   0.00022   1.81869
   R44        3.30338   0.00137  -0.02986   0.00000  -0.02986   3.27352
    A1        2.07103   0.00505   0.00331   0.00000   0.00331   2.07434
    A2        2.12280  -0.01466  -0.00922   0.00000  -0.00922   2.11358
    A3        2.08723   0.00961   0.00624   0.00000   0.00624   2.09347
    A4        1.92984   0.00405   0.01311   0.00000   0.01300   1.94284
    A5        1.95136  -0.00785  -0.00780   0.00000  -0.00792   1.94344
    A6        1.91732   0.00182   0.00109   0.00000   0.00116   1.91848
    A7        1.83943   0.00179  -0.00178   0.00000  -0.00148   1.83795
    A8        1.94217  -0.00179  -0.00544   0.00000  -0.00551   1.93667
    A9        1.88231   0.00175   0.00017   0.00000   0.00011   1.88241
   A10        1.82860  -0.00151   0.00229   0.00000   0.00264   1.83124
   A11        1.89583  -0.00032  -0.00252   0.00000  -0.00261   1.89322
   A12        1.95169   0.00138   0.00128   0.00000   0.00117   1.95285
   A13        1.94850   0.00152  -0.00235   0.00000  -0.00245   1.94605
   A14        1.95722  -0.00082   0.00026   0.00000   0.00016   1.95738
   A15        1.88191  -0.00021   0.00089   0.00000   0.00095   1.88286
   A16        1.81089   0.00145   0.00464   0.00000   0.00482   1.81570
   A17        1.95462   0.00011  -0.00155   0.00000  -0.00161   1.95301
   A18        1.93654  -0.00100  -0.00029   0.00000  -0.00032   1.93621
   A19        1.94765   0.00017  -0.00061   0.00000  -0.00067   1.94698
   A20        1.92077  -0.00089  -0.00089   0.00000  -0.00094   1.91983
   A21        1.89301   0.00014  -0.00115   0.00000  -0.00112   1.89189
   A22        1.78896  -0.00067  -0.00292   0.00000  -0.00280   1.78616
   A23        2.01168  -0.00031  -0.00194   0.00000  -0.00201   2.00968
   A24        1.95901   0.00068   0.00343   0.00000   0.00344   1.96245
   A25        1.89406   0.00086  -0.00071   0.00000  -0.00075   1.89331
   A26        1.88146  -0.00043   0.00134   0.00000   0.00132   1.88278
   A27        1.91919  -0.00015   0.00061   0.00000   0.00063   1.91982
   A28        1.86747   0.00008  -0.00445   0.00000  -0.00416   1.86330
   A29        1.98749  -0.00542  -0.00569   0.00000  -0.00568   1.98181
   A30        1.92971   0.00152   0.00707   0.00000   0.00697   1.93668
   A31        1.88117   0.00456  -0.00940   0.00000  -0.00946   1.87172
   A32        1.94191  -0.00097   0.00625   0.00000   0.00618   1.94809
   A33        1.85675   0.00028   0.00589   0.00000   0.00592   1.86267
   A34        2.02686  -0.00257  -0.01301   0.00000  -0.01301   2.01385
   A35        2.21059   0.01962   0.05668   0.00000   0.05668   2.26727
   A36        2.09818   0.00415   0.00020   0.00000   0.00021   2.09839
   A37        2.01716  -0.00214  -0.00116   0.00000  -0.00115   2.01601
   A38        2.16728  -0.00205   0.00069   0.00000   0.00069   2.16798
   A39        1.88802   0.00315   0.00487   0.00000   0.00484   1.89286
   A40        2.12172  -0.00064   0.00375   0.00000   0.00373   2.12546
   A41        1.83672  -0.00103  -0.00288   0.00000  -0.00288   1.83384
   A42        1.81695  -0.00152  -0.00009   0.00000  -0.00002   1.81693
   A43        1.87580  -0.00027  -0.00216   0.00000  -0.00216   1.87364
   A44        1.91348   0.00042  -0.00399   0.00000  -0.00399   1.90949
   A45        1.93757  -0.00032  -0.00061   0.00000  -0.00061   1.93697
   A46        1.81350   0.00036   0.00237   0.00000   0.00246   1.81596
   A47        1.86150   0.00093   0.00464   0.00000   0.00463   1.86613
   A48        1.93076  -0.00075   0.00456   0.00000   0.00452   1.93528
   A49        1.84996  -0.00023   0.00000   0.00000   0.00001   1.84996
   A50        2.23596   0.00016  -0.01046   0.00000  -0.01051   2.22546
   A51        1.74297  -0.00025   0.00098   0.00000   0.00102   1.74399
   A52        1.84160  -0.00006   0.00106   0.00000   0.00124   1.84284
   A53        1.89515  -0.00023  -0.00274   0.00000  -0.00281   1.89234
   A54        1.89811   0.00025   0.00314   0.00000   0.00310   1.90121
   A55        1.98516   0.00000  -0.00290   0.00000  -0.00294   1.98222
   A56        1.94824   0.00002   0.00213   0.00000   0.00208   1.95032
   A57        1.89292   0.00003  -0.00054   0.00000  -0.00051   1.89241
   A58        1.84235   0.00042  -0.00050   0.00000  -0.00032   1.84203
   A59        1.95202  -0.00015   0.00150   0.00000   0.00144   1.95346
   A60        1.91614  -0.00010  -0.00109   0.00000  -0.00113   1.91501
   A61        1.94840   0.00013   0.00402   0.00000   0.00398   1.95238
   A62        1.92543  -0.00038  -0.00410   0.00000  -0.00415   1.92128
   A63        1.87993   0.00006  -0.00002   0.00000   0.00001   1.87994
   A64        1.76899   0.00057  -0.00525   0.00000  -0.00514   1.76385
   A65        1.91757   0.00005   0.00155   0.00000   0.00152   1.91908
   A66        1.96770  -0.00024   0.00115   0.00000   0.00111   1.96881
   A67        1.94390   0.00024   0.00080   0.00000   0.00079   1.94468
   A68        1.97312  -0.00064   0.00017   0.00000   0.00012   1.97325
   A69        1.89103   0.00005   0.00134   0.00000   0.00136   1.89239
   A70        2.83766  -0.00507  -0.04428   0.00000  -0.04367   2.79400
   A71        1.65296   0.00114  -0.00215   0.00000  -0.00144   1.65152
   A72        1.52864   0.00040   0.01682   0.00000   0.01553   1.54418
   A73        1.64320   0.00132   0.00461   0.00000   0.00530   1.64850
   A74        1.59877  -0.00083   0.01473   0.00000   0.01347   1.61225
   A75        2.65240   0.00104  -0.03006   0.00000  -0.02995   2.62245
   A76        2.08672   0.00000   0.02907   0.00000   0.03086   2.11759
   A77        2.12611  -0.00135   0.02647   0.00000   0.02825   2.15436
   A78        1.86487   0.00100   0.01127   0.00000   0.01333   1.87820
   A79        1.85732   0.00046   0.00054   0.00000   0.00057   1.85789
   A80        2.08148   0.00101   0.03242   0.00000   0.03242   2.11389
   A81        2.03244  -0.00211  -0.01494   0.00000  -0.01492   2.01751
   A82        2.75741   0.00997  -0.01213   0.00000  -0.01213   2.74528
    D1        1.38269   0.00077   0.09270   0.00000   0.09256   1.47525
    D2       -2.85678   0.00069   0.09390   0.00000   0.09403  -2.76275
    D3       -0.76764  -0.00095   0.08985   0.00000   0.08986  -0.67778
    D4       -1.68869   0.00036   0.08666   0.00000   0.08652  -1.60217
    D5        0.35502   0.00028   0.08786   0.00000   0.08799   0.44301
    D6        2.44416  -0.00136   0.08381   0.00000   0.08382   2.52798
    D7        0.11291   0.00019  -0.01013   0.00000  -0.01012   0.10279
    D8       -3.09743  -0.00041  -0.00477   0.00000  -0.00478  -3.10221
    D9        3.08029   0.00240  -0.03964   0.00000  -0.03964   3.04065
   D10        0.00955   0.00218  -0.04563   0.00000  -0.04563  -0.03608
   D11        1.99425  -0.00506   0.05247   0.00000   0.05247   2.04673
   D12       -2.20454  -0.00426   0.04972   0.00000   0.04975  -2.15479
   D13       -0.12976  -0.00388   0.04997   0.00000   0.04994  -0.07982
   D14       -0.11734   0.00106   0.05575   0.00000   0.05577  -0.06157
   D15        1.96705   0.00186   0.05300   0.00000   0.05305   2.02010
   D16       -2.24136   0.00223   0.05325   0.00000   0.05325  -2.18811
   D17       -2.15308  -0.00115   0.05926   0.00000   0.05924  -2.09384
   D18       -0.06868  -0.00034   0.05651   0.00000   0.05651  -0.01217
   D19        2.00609   0.00003   0.05676   0.00000   0.05671   2.06280
   D20       -2.42292  -0.00183  -0.06159   0.00000  -0.06158  -2.48450
   D21       -0.34627   0.00067  -0.07938   0.00000  -0.07937  -0.42564
   D22        1.74295  -0.00158  -0.07058   0.00000  -0.07060   1.67235
   D23       -0.32544  -0.00014  -0.05116   0.00000  -0.05116  -0.37660
   D24        1.75121   0.00236  -0.06895   0.00000  -0.06895   1.68226
   D25       -2.44276   0.00011  -0.06015   0.00000  -0.06018  -2.50293
   D26        1.75066  -0.00042  -0.05830   0.00000  -0.05826   1.69240
   D27       -2.45588   0.00208  -0.07609   0.00000  -0.07605  -2.53193
   D28       -0.36666  -0.00017  -0.06729   0.00000  -0.06727  -0.43393
   D29        0.50900  -0.00134  -0.04049   0.00000  -0.04047   0.46853
   D30        2.61203  -0.00019  -0.03919   0.00000  -0.03917   2.57287
   D31       -1.55307  -0.00063  -0.04193   0.00000  -0.04194  -1.59502
   D32       -1.53969  -0.00084  -0.03765   0.00000  -0.03767  -1.57737
   D33        0.56334   0.00031  -0.03635   0.00000  -0.03637   0.52697
   D34        2.68142  -0.00013  -0.03910   0.00000  -0.03915   2.64227
   D35        2.62939  -0.00108  -0.03731   0.00000  -0.03727   2.59212
   D36       -1.55076   0.00007  -0.03601   0.00000  -0.03596  -1.58673
   D37        0.56731  -0.00038  -0.03875   0.00000  -0.03874   0.52857
   D38       -0.70631   0.00137   0.01046   0.00000   0.01042  -0.69589
   D39       -2.76005   0.00092   0.01415   0.00000   0.01413  -2.74592
   D40        1.30782   0.00079   0.01190   0.00000   0.01190   1.31972
   D41       -2.81405   0.00027   0.00981   0.00000   0.00977  -2.80428
   D42        1.41540  -0.00018   0.01350   0.00000   0.01348   1.42888
   D43       -0.79992  -0.00031   0.01125   0.00000   0.01125  -0.78867
   D44        1.36664   0.00058   0.01226   0.00000   0.01225   1.37889
   D45       -0.68710   0.00013   0.01595   0.00000   0.01596  -0.67114
   D46       -2.90241   0.00000   0.01369   0.00000   0.01373  -2.88868
   D47        0.64600  -0.00123   0.02584   0.00000   0.02589   0.67190
   D48       -1.49821   0.00261   0.04026   0.00000   0.04030  -1.45791
   D49        2.75559   0.00010   0.03536   0.00000   0.03542   2.79101
   D50        2.78160  -0.00154   0.02170   0.00000   0.02173   2.80333
   D51        0.63738   0.00230   0.03612   0.00000   0.03614   0.67352
   D52       -1.39200  -0.00021   0.03123   0.00000   0.03125  -1.36075
   D53       -1.42362  -0.00149   0.02280   0.00000   0.02280  -1.40083
   D54        2.71534   0.00235   0.03722   0.00000   0.03721   2.75255
   D55        0.68596  -0.00016   0.03232   0.00000   0.03233   0.71828
   D56       -2.21992  -0.00014   0.09833   0.00000   0.09824  -2.12167
   D57       -0.15109  -0.00024   0.08332   0.00000   0.08340  -0.06769
   D58        1.93326   0.00113   0.08884   0.00000   0.08885   2.02211
   D59       -3.02160   0.00169   0.10793   0.00000   0.10772  -2.91387
   D60        1.16132   0.00222   0.16820   0.00000   0.16828   1.32960
   D61       -1.49173   0.00107   0.19674   0.00000   0.19687  -1.29485
   D62        0.50498   0.00111  -0.00597   0.00000  -0.00597   0.49901
   D63        2.60251   0.00137   0.00118   0.00000   0.00118   2.60370
   D64       -1.49596   0.00050  -0.00427   0.00000  -0.00427  -1.50023
   D65       -2.67121  -0.00015  -0.01293   0.00000  -0.01293  -2.68414
   D66       -0.57368   0.00011  -0.00578   0.00000  -0.00578  -0.57946
   D67        1.61103  -0.00076  -0.01123   0.00000  -0.01123   1.59980
   D68       -3.10385   0.00097   0.01761   0.00000   0.01761  -3.08624
   D69        0.00160  -0.00021   0.01032   0.00000   0.01032   0.01192
   D70        3.04971   0.00031  -0.00161   0.00000  -0.00160   3.04811
   D71        1.09950   0.00006  -0.00444   0.00000  -0.00445   1.09505
   D72       -0.77984   0.00021  -0.00990   0.00000  -0.00990  -0.78974
   D73        0.77056   0.00015  -0.00917   0.00000  -0.00913   0.76143
   D74       -1.17964  -0.00011  -0.01200   0.00000  -0.01198  -1.19162
   D75       -3.05898   0.00005  -0.01746   0.00000  -0.01744  -3.07642
   D76       -1.25842   0.00051  -0.00367   0.00000  -0.00366  -1.26208
   D77        3.07457   0.00026  -0.00650   0.00000  -0.00652   3.06805
   D78        1.19522   0.00041  -0.01196   0.00000  -0.01197   1.18325
   D79       -2.85155  -0.00204  -0.02520   0.00000  -0.02522  -2.87677
   D80       -0.79386  -0.00145  -0.02635   0.00000  -0.02634  -0.82020
   D81        1.31724  -0.00151  -0.02276   0.00000  -0.02278   1.29447
   D82       -0.71999   0.00046  -0.01604   0.00000  -0.01608  -0.73606
   D83        1.33771   0.00105  -0.01719   0.00000  -0.01720   1.32051
   D84       -2.83438   0.00099  -0.01360   0.00000  -0.01363  -2.84801
   D85        1.28247  -0.00044  -0.02030   0.00000  -0.02032   1.26215
   D86       -2.94303   0.00015  -0.02145   0.00000  -0.02143  -2.96446
   D87       -0.83193   0.00009  -0.01787   0.00000  -0.01787  -0.84980
   D88       -0.49622  -0.00078   0.03112   0.00000   0.03112  -0.46510
   D89       -2.63054  -0.00062   0.03543   0.00000   0.03541  -2.59513
   D90        1.59608  -0.00066   0.03586   0.00000   0.03587   1.63195
   D91        1.46236   0.00031   0.03726   0.00000   0.03728   1.49964
   D92       -0.67196   0.00048   0.04156   0.00000   0.04157  -0.63040
   D93       -2.72852   0.00043   0.04200   0.00000   0.04202  -2.68650
   D94       -2.78173  -0.00017   0.03129   0.00000   0.03130  -2.75043
   D95        1.36713  -0.00001   0.03560   0.00000   0.03558   1.40272
   D96       -0.68943  -0.00006   0.03603   0.00000   0.03604  -0.65338
   D97        0.44900   0.00078   0.14393   0.00000   0.14405   0.59305
   D98        2.55056   0.00024   0.08272   0.00000   0.08268   2.63324
   D99       -1.07014   0.00139   0.05628   0.00000   0.05612  -1.01402
   D100       2.69055   0.00058   0.14229   0.00000   0.14247   2.83302
   D101      -1.49107   0.00004   0.08109   0.00000   0.08110  -1.40998
   D102       1.17142   0.00119   0.05465   0.00000   0.05453   1.22595
   D103      -1.50759   0.00010   0.13665   0.00000   0.13681  -1.37079
   D104       0.59396  -0.00043   0.07544   0.00000   0.07543   0.66940
   D105      -3.02673   0.00072   0.04901   0.00000   0.04887  -2.97786
   D106       0.04709   0.00074  -0.04064   0.00000  -0.04063   0.00646
   D107      -2.07516   0.00040  -0.04610   0.00000  -0.04611  -2.12127
   D108       2.12224   0.00048  -0.04632   0.00000  -0.04629   2.07594
   D109       2.12246   0.00042  -0.04493   0.00000  -0.04490   2.07756
   D110       0.00022   0.00008  -0.05038   0.00000  -0.05038  -0.05017
   D111      -2.08557   0.00017  -0.05060   0.00000  -0.05057  -2.13614
   D112      -2.01185   0.00047  -0.04618   0.00000  -0.04619  -2.05804
   D113       2.14909   0.00012  -0.05164   0.00000  -0.05167   2.09742
   D114       0.06330   0.00021  -0.05185   0.00000  -0.05185   0.01144
   D115       0.40014   0.00005   0.03411   0.00000   0.03412   0.43426
   D116      -1.63839  -0.00042   0.03483   0.00000   0.03481  -1.60358
   D117       2.51073  -0.00020   0.03234   0.00000   0.03235   2.54308
   D118       2.52473   0.00021   0.03794   0.00000   0.03796   2.56269
   D119       0.48619  -0.00026   0.03865   0.00000   0.03866   0.52485
   D120      -1.64787  -0.00004   0.03617   0.00000   0.03619  -1.61168
   D121      -1.66882   0.00011   0.03779   0.00000   0.03779  -1.63103
   D122       2.57583  -0.00035   0.03850   0.00000   0.03848   2.61431
   D123       0.44177  -0.00013   0.03602   0.00000   0.03601   0.47778
   D124       1.91720   0.00269   0.04673   0.00000   0.04662   1.96382
   D125      -0.49271   0.00283  -0.08740   0.00000  -0.08694  -0.57965
   D126      -1.52818  -0.00236   0.00339   0.00000   0.00292  -1.52526
   D127       2.34509  -0.00222  -0.13074   0.00000  -0.13063   2.21445
   D128       0.25068  -0.00063   0.02637   0.00000   0.02609   0.27677
   D129      -2.15923  -0.00050  -0.10776   0.00000  -0.10746  -2.26670
   D130      -2.36842   0.00003  -0.03379   0.00000  -0.03382  -2.40224
   D131      -1.22998  -0.00003  -0.27557   0.00000  -0.27561  -1.50559
   D132       2.78719   0.00051  -0.29581   0.00000  -0.29577   2.49142
         Item               Value     Threshold  Converged?
 Maximum Force            0.019623     0.000450     NO 
 RMS     Force            0.002265     0.000300     NO 
 Maximum Displacement     1.089091     0.001800     NO 
 RMS     Displacement     0.228987     0.001200     NO 
 Predicted change in Energy=-4.551288D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 00:54:39 2022, MaxMem=  1073741824 cpu:         3.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.155790   -1.233100   -0.236408
      2          6           0        3.586633   -0.774325   -0.154388
      3          6           0        4.015677   -0.023747   -1.449876
      4          6           0        4.348257    1.398379   -0.989838
      5          6           0        4.759773    1.229302    0.456838
      6          7           0        3.779518    0.207403    0.951621
      7          8           0        1.891844   -2.360751   -0.824787
      8          8           0        1.247178   -0.536351    0.177858
      9          1           0        5.142204    1.838757   -1.580520
     10          1           0        3.476020    2.041034   -1.054962
     11          1           0        4.884508   -0.520695   -1.862471
     12          1           0        3.235872   -0.037930   -2.202013
     13          1           0        4.667323    2.116318    1.067252
     14          1           0        5.753866    0.812371    0.557718
     15          1           0        4.234934   -1.620289    0.035849
     16          1           0        2.658439   -2.873618   -1.095574
     17          6           0       -1.983160    1.870612    0.450833
     18          6           0       -2.973588    0.981046   -0.239491
     19          8           0       -0.877739    1.447953    0.742564
     20          8           0       -2.376249    3.094699    0.655271
     21          1           0       -1.674765    3.619957    1.056267
     22          7           0       -2.699126   -0.413654    0.150488
     23          6           0       -3.806587   -1.188136   -0.474161
     24          1           0       -2.845797   -0.474375    1.151359
     25          6           0       -4.988515   -0.196181   -0.600059
     26          1           0       -4.023349   -2.041941    0.153864
     27          1           0       -3.480716   -1.548979   -1.442048
     28          6           0       -4.470962    1.136307   -0.030096
     29          1           0       -5.868163   -0.545971   -0.072954
     30          1           0       -5.255759   -0.075781   -1.644651
     31          1           0       -4.689846    1.226023    1.030806
     32          1           0       -4.878291    2.001612   -0.537994
     33          1           0       -2.744985    1.072685   -1.301203
     34         29           0       -0.732412   -0.806934    0.064563
     35         17           0       -0.795582   -2.373785    1.691741
     36          8           0       -0.631555   -0.302472   -1.932792
     37          8           0        1.873091    2.078139    1.477971
     38          1           0       -0.807406   -0.947383   -2.618853
     39          1           0       -0.008362    0.333369   -2.285642
     40          1           0        1.876615    2.546824    2.310917
     41          1           0        0.949086    1.949886    1.241339
     42          1           0        2.909511    0.715642    1.213025
     43          1           0        4.111745   -0.252815    1.791046
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504830   0.000000
     3  C    2.528679   1.557477   0.000000
     4  C    3.507028   2.449222   1.531237   0.000000
     5  C    3.650307   2.400911   2.399869   1.513541   0.000000
     6  N    2.474460   1.491392   2.424127   2.347584   1.499996
     7  O    1.299020   2.416298   3.219160   4.493580   4.770331
     8  O    1.217641   2.374883   3.252210   3.837106   3.941279
     9  H    4.490169   3.358847   2.180609   1.083139   2.160675
    10  H    3.623946   2.957957   2.170370   1.085377   2.143005
    11  H    3.255380   2.160174   1.082616   2.175293   2.908135
    12  H    2.541379   2.204105   1.083516   2.183976   3.316269
    13  H    4.384738   3.319053   3.367560   2.202013   1.080717
    14  H    4.214349   2.778777   2.784032   2.171192   1.082696
    15  H    2.132341   1.082654   2.191894   3.190178   2.927944
    16  H    1.918885   2.480808   3.176380   4.595283   4.864108
    17  C    5.218835   6.195529   6.571708   6.510405   6.773364
    18  C    5.586857   6.791544   7.164110   7.372015   7.768615
    19  O    4.165181   5.066918   5.560415   5.505879   5.648981
    20  O    6.329638   7.154080   7.417081   7.127613   7.378475
    21  H    6.316354   6.961158   7.206835   6.737859   6.890415
    22  N    4.938764   6.303475   6.913883   7.365420   7.643842
    23  C    5.967285   7.411694   7.968415   8.570733   8.949485
    24  H    5.245706   6.570472   7.351824   7.736042   7.824932
    25  C    7.228315   8.606163   9.045850   9.479971   9.908489
    26  H    6.244061   7.720991   8.442218   9.122919   9.377423
    27  H    5.772655   7.225343   7.649987   8.377603   8.901139
    28  C    7.040631   8.281956   8.682427   8.875156   9.244036
    29  H    8.054979   9.457904   9.992944  10.440134  10.788201
    30  H    7.632405   8.994262   9.273628   9.738534  10.316510
    31  H    7.383485   8.596870   9.137934   9.262829   9.467034
    32  H    7.748072   8.916721   9.167131   9.257280   9.720001
    33  H    5.519785   6.694477   6.850608   7.107539   7.709516
    34  Cu   2.934947   4.324714   5.044924   5.638117   5.870624
    35  Cl   3.705337   5.016999   6.208112   6.919477   6.735665
    36  O    3.393093   4.602008   4.680562   5.346080   6.092871
    37  O    3.739427   3.706396   4.192957   3.560702   3.177447
    38  H    3.812901   5.040944   5.047945   5.893823   6.722449
    39  H    3.367007   4.323566   4.125401   4.668349   5.573061
    40  H    4.566687   4.475703   5.032593   4.280528   3.672338
    41  H    3.710967   4.040549   4.532312   4.103251   3.956768
    42  H    2.542940   2.132678   2.976801   2.718221   2.063767
    43  H    2.982832   2.081449   3.250427   3.242791   2.096836
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.648884   0.000000
     8  O    2.750386   2.179294   0.000000
     9  H    3.306050   5.363940   4.889198   0.000000
    10  H    2.735085   4.683834   3.623602   1.758777   0.000000
    11  H    3.109701   3.663145   4.170534   2.390172   3.032880
    12  H    3.209540   3.016398   3.141195   2.746327   2.386522
    13  H    2.108442   5.597075   4.418718   2.704302   2.434885
    14  H    2.102189   5.186062   4.719489   2.449421   3.049415
    15  H    2.094397   2.603661   3.181473   3.924384   3.895010
    16  H    3.865296   0.961263   3.012657   5.348902   4.982358
    17  C    6.018763   5.877694   4.037707   7.409334   5.665608
    18  C    6.900849   5.931493   4.504614   8.270436   6.586806
    19  O    4.824180   4.963205   2.961694   6.464453   4.747426
    20  O    6.805716   7.083017   5.151862   7.943758   6.187420
    21  H    6.434725   7.213039   5.155993   7.523057   5.786266
    22  N    6.557465   5.081274   3.948306   8.340036   6.753593
    23  C    7.844066   5.828385   5.137168   9.511413   7.987567
    24  H    6.663296   5.468894   4.207611   8.753394   7.152657
    25  C    8.913416   7.216315   6.293230  10.379487   8.767007
    26  H    8.159700   6.004074   5.481408  10.103231   8.623948
    27  H    7.843821   5.468490   5.099264   9.265564   7.837997
    28  C    8.360445   7.303851   5.961389   9.762695   8.063708
    29  H    9.731139   8.004772   7.119767  11.366084   9.745290
    30  H    9.405161   7.548608   6.769185  10.572947   9.004033
    31  H    8.530766   7.721840   6.251539  10.191353   8.467351
    32  H    8.966370   8.058981   6.668964  10.075897   8.370383
    33  H    6.956513   5.789269   4.551262   7.929227   6.300733
    34  Cu   4.708849   3.176792   2.001207   6.649594   5.203379
    35  Cl   5.304889   3.681758   3.137017   7.981887   6.729159
    36  O    5.295033   3.439728   2.835345   6.168083   4.809862
    37  O    2.722345   5.000678   2.986238   4.483165   2.997751
    38  H    5.926355   3.535849   3.494547   6.651209   5.451984
    39  H    4.984353   3.605989   2.898556   5.412183   4.070824
    40  H    3.307811   5.823844   3.801592   5.129202   3.760726
    41  H    3.336395   4.872295   2.720520   5.055440   3.415655
    42  H    1.040938   3.827860   2.324308   3.748359   2.687259
    43  H    1.013316   4.026654   3.299774   4.099265   3.710209
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751100   0.000000
    13  H    3.947694   4.168685   0.000000
    14  H    2.896579   3.831374   1.772139   0.000000
    15  H    2.287941   2.917193   3.900382   2.915019   0.000000
    16  H    3.328628   3.098187   5.797663   5.089358   2.310041
    17  C    7.631159   6.157793   6.683508   7.809793   7.143060
    18  C    8.163269   6.591449   7.834536   8.765412   7.668478
    19  O    6.623086   5.272587   5.594627   6.664557   6.004413
    20  O    8.492862   7.033729   7.123123   8.444958   8.143866
    21  H    8.287828   6.936201   6.517909   7.957113   7.964043
    22  N    7.846971   6.395281   7.842562   8.551143   7.039197
    23  C    8.826552   7.341980   9.225103   9.821867   8.069259
    24  H    8.297164   6.958612   7.947688   8.715637   7.259079
    25  C    9.958693   8.380444  10.067909  10.851561   9.354383
    26  H    9.259034   7.890660   9.677458  10.193338   8.269883
    27  H    8.438666   6.926281   9.280169   9.739227   7.856241
    28  C    9.676159   8.092672   9.255963  10.246832   9.132130
    29  H   10.900593   9.363463  10.926313  11.718123  10.160638
    30  H   10.152360   8.509987  10.517951  11.262819   9.761293
    31  H   10.153340   8.652497   9.399498  10.462602   9.420357
    32  H   10.169981   8.530435   9.680327  10.754424   9.823357
    33  H    7.814285   6.149437   7.851183   8.703667   7.599940
    34  Cu   5.945181   4.634222   6.221569   6.703518   5.033577
    35  Cl   6.951963   6.072080   7.098897   7.371083   5.349376
    36  O    5.520825   3.885801   6.552016   6.943999   5.412477
    37  O    5.194336   4.458385   2.824515   4.184429   4.619133
    38  H    5.757783   4.165208   7.276421   7.499176   5.738070
    39  H    4.984844   3.266483   6.023524   6.443401   5.216480
    40  H    5.989512   5.375413   3.085464   4.595117   5.301173
    41  H    5.587929   4.586663   3.726029   4.984695   4.999616
    42  H    3.858473   3.512387   2.252343   2.920469   2.932416
    43  H    3.743943   4.093635   2.538766   2.313499   2.228425
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.814950   0.000000
    18  C    6.878303   1.499607   0.000000
    19  O    5.878714   1.218895   2.361148   0.000000
    20  O    8.002147   1.301808   2.371696   2.228212   0.000000
    21  H    8.097753   1.876664   3.213998   2.334794   0.963729
    22  N    6.025578   2.412609   1.473974   2.670877   3.559157
    23  C    6.709960   3.679190   2.335446   4.124020   4.654478
    24  H    6.411060   2.594965   2.017187   2.781315   3.633851
    25  C    8.117273   3.795808   2.361314   4.626477   4.385165
    26  H    6.848290   4.422514   3.224155   4.735060   5.417511
    27  H    6.289987   4.185603   2.846814   4.530963   5.213669
    28  C    8.248824   2.638115   1.519894   3.688547   2.948364
    29  H    8.897563   4.605157   3.276901   5.435544   5.096887
    30  H    8.412129   4.346194   2.880914   5.214175   4.861396
    31  H    8.679046   2.842184   2.149234   3.829425   2.997616
    32  H    8.993390   3.062143   2.181410   4.236837   2.979754
    33  H    6.694220   2.070434   1.089904   2.793639   2.837658
    34  Cu   4.137025   2.980407   2.883087   2.359093   4.274796
    35  Cl   4.466455   4.578767   4.441651   3.938702   5.785941
    36  O    4.258614   3.497256   3.162248   3.206575   4.613329
    37  O    5.635583   3.996092   5.257716   2.916337   4.446023
    38  H    4.247687   4.329719   3.751340   4.128160   5.433193
    39  H    4.337379   3.708266   3.660436   3.341878   4.677693
    40  H    6.449544   4.337631   5.699185   3.354655   4.596541
    41  H    5.625766   3.037968   4.303357   1.959082   3.565379
    42  H    4.274980   5.084597   6.065566   3.885984   5.823252
    43  H    4.160923   6.591888   7.473114   5.374651   7.388498
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.259081   0.000000
    23  C    5.477649   1.488785   0.000000
    24  H    4.259568   1.013382   2.018635   0.000000
    25  C    5.318577   2.419074   1.548154   2.781384   0.000000
    26  H    6.195746   2.098785   1.081843   2.199747   2.215124
    27  H    6.018383   2.106185   1.083146   2.878134   2.193734
    28  C    3.894537   2.361015   2.457971   2.575130   1.538909
    29  H    6.017864   3.179659   2.196233   3.261712   1.083501
    30  H    5.811795   3.142142   2.169672   3.712744   1.084937
    31  H    3.849971   2.725155   2.978798   2.511256   2.184397
    32  H    3.927249   3.325098   3.365578   3.621527   2.201430
    33  H    3.632029   2.078151   2.631028   2.901486   2.671151
    34  Cu   4.633451   2.007490   3.144216   2.399608   4.350765
    35  Cl   6.091120   3.137046   3.893977   2.846604   5.251190
    36  O    5.040656   2.937221   3.604558   3.800580   4.557475
    37  O    3.891314   5.373677   6.836528   5.374933   7.521460
    38  H    5.926164   3.395986   3.694963   4.311992   4.703350
    39  H    4.974628   3.705804   4.474701   4.529510   5.284273
    40  H    3.916384   5.862533   7.348835   5.724805   7.945305
    41  H    3.115764   4.481710   5.950340   4.504029   6.576584
    42  H    5.429108   5.819029   7.181709   5.877373   8.154600
    43  H    7.001569   7.007515   8.288907   6.990399   9.409321
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756246   0.000000
    28  C    3.214881   3.191388   0.000000
    29  H    2.385940   2.929223   2.187251   0.000000
    30  H    2.935860   2.315629   2.166068   1.751099   0.000000
    31  H    3.448599   3.908662   1.086956   2.397224   3.028700
    32  H    4.190455   3.921381   1.082881   2.772416   2.383849
    33  H    3.667742   2.726583   2.144471   3.725974   2.782250
    34  Cu   3.516175   3.220820   4.214486   5.144215   4.890467
    35  Cl   3.590776   4.208431   5.365994   5.673283   6.025406
    36  O    4.345591   3.148385   4.520108   5.562406   4.638716
    37  O    7.314118   7.095473   6.588498   8.319755   8.075310
    38  H    4.385009   2.982176   4.946217   5.679260   4.636443
    39  H    5.264353   4.038827   5.064286   6.325069   5.302212
    40  H    7.779410   7.717600   6.910979   8.673512   8.567108
    41  H    6.468570   6.250262   5.626311   7.377774   7.136692
    42  H    7.535956   7.280997   7.496244   8.960634   8.687019
    43  H    8.488881   8.353347   8.883078  10.156722   9.979253
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.760166   0.000000
    33  H    3.040438   2.448752   0.000000
    34  Cu   4.552782   5.043740   3.073879   0.000000
    35  Cl   5.344226   6.386262   4.963472   2.259807   0.000000
    36  O    5.252517   5.028820   2.599336   2.062542   4.177857
    37  O    6.633113   7.046355   5.482825   4.136425   5.194915
    38  H    5.754741   5.440464   3.093717   2.688135   4.540483
    39  H    5.806199   5.436315   3.000802   2.710720   4.875241
    40  H    6.819208   7.351347   6.048114   4.806331   5.633508
    41  H    5.689099   6.093195   4.569482   3.436902   4.684108
    42  H    7.618655   8.085149   6.198560   4.111059   4.847829
    43  H    8.957283   9.556548   7.637650   5.172393   5.346984
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.855292   0.000000
    38  H    0.957870   5.755242   0.000000
    39  H    0.957687   4.555093   1.545906   0.000000
    40  H    5.693722   0.955760   6.611814   5.438831   0.000000
    41  H    4.200791   0.962408   5.136197   3.996177   1.536438
    42  H    4.844777   1.732270   5.591459   4.571738   2.371807
    43  H    6.030616   3.246988   6.642867   5.825657   3.619951
                   41         42         43
    41  H    0.000000
    42  H    2.316771   0.000000
    43  H    3.893133   1.648449   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.69D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.192613   -1.209858    0.175879
      2          6           0       -3.623120   -0.746485    0.117161
      3          6           0       -4.070709   -0.118155    1.470158
      4          6           0       -4.399891    1.339932    1.138032
      5          6           0       -4.791899    1.303934   -0.323419
      6          7           0       -3.803228    0.332387   -0.896666
      7          8           0       -1.934319   -2.386526    0.661873
      8          8           0       -1.279933   -0.477431   -0.160596
      9          1           0       -5.202428    1.723744    1.755943
     10          1           0       -3.529824    1.974512    1.273441
     11          1           0       -4.943971   -0.651443    1.823817
     12          1           0       -3.300900   -0.200705    2.228174
     13          1           0       -4.693076    2.243248   -0.848654
     14          1           0       -5.783771    0.897322   -0.475364
     15          1           0       -4.267227   -1.571890   -0.158471
     16          1           0       -2.703449   -2.922593    0.874239
     17          6           0        1.949124    1.946658   -0.168594
     18          6           0        2.932029    0.998227    0.450436
     19          8           0        0.848471    1.551765   -0.512581
     20          8           0        2.342542    3.184606   -0.254683
     21          1           0        1.645422    3.743934   -0.615169
     22          7           0        2.665422   -0.355029   -0.069392
     23          6           0        3.765999   -1.182758    0.496359
     24          1           0        2.825443   -0.323619   -1.069567
     25          6           0        4.944256   -0.205708    0.728439
     26          1           0        3.992687   -1.975230   -0.204344
     27          1           0        3.428037   -1.631055    1.422651
     28          6           0        4.431743    1.173070    0.276173
     29          1           0        5.831471   -0.505084    0.183281
     30          1           0        5.197421   -0.181414    1.783145
     31          1           0        4.664477    1.359838   -0.769019
     32          1           0        4.830658    1.988440    0.866654
     33          1           0        2.689219    0.991969    1.512930
     34         29           0        0.698499   -0.755891   -0.046157
     35         17           0        0.786198   -2.166896   -1.809137
     36          8           0        0.570250   -0.436770    1.987509
     37          8           0       -1.893585    2.244824   -1.223790
     38          1           0        0.738240   -1.141750    2.613844
     39          1           0       -0.058774    0.163607    2.388810
     40          1           0       -1.886981    2.787908   -2.010233
     41          1           0       -0.972549    2.096054   -0.987593
     42          1           0       -2.930811    0.863056   -1.098733
     43          1           0       -4.123435   -0.049151   -1.779109
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4451604      0.1661791      0.1435944
 Leave Link  202 at Fri Jul  8 00:54:39 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2545.1343910029 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3087
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.11D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     230
 GePol: Fraction of low-weight points (<1% of avg)   =       7.45%
 GePol: Cavity surface area                          =    400.659 Ang**2
 GePol: Cavity volume                                =    430.596 Ang**3
 Leave Link  301 at Fri Jul  8 00:54:40 2022, MaxMem=  1073741824 cpu:         2.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.27D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.11D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   545   545   545   546   546 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 00:54:41 2022, MaxMem=  1073741824 cpu:        13.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 00:54:41 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Lowest energy guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999826   -0.018170    0.002090    0.003617 Ang=  -2.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999706    0.023330   -0.002813   -0.005894 Ang=   2.78 deg.
 Guess basis will be translated and rotated to current coordinates.
 CkInt1:  FT= 3.98D-01
 Max alpha theta=  8.988 degrees.
 Max  beta theta=  9.007 degrees.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Leave Link  401 at Fri Jul  8 00:54:44 2022, MaxMem=  1073741824 cpu:        30.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28588707.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.66D-15 for   3048.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.18D-15 for   2257    850.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.33D-15 for   3048.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.84D-09 for   2776   2450.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.04D-14 for    382.
 Iteration    2 A*A^-1 deviation from orthogonality  is 5.88D-15 for   2372    189.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    768.
 Iteration    2 A^-1*A deviation from orthogonality  is 5.01D-16 for   3075   2962.
 E= -3055.56962155756    
 DIIS: error= 3.90D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.56962155756     IErMin= 1 ErrMin= 3.90D-03
 ErrMax= 3.90D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-02 BMatP= 3.26D-02
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.90D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=   105.005 Goal=   None    Shift=    0.000
 Gap=   224.766 Goal=   None    Shift=    0.000
 GapD=  105.005 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.09D-03 MaxDP=1.02D+00              OVMax= 8.96D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  2.34D-03    CP:  1.04D+00
 E= -3055.57142818688     Delta-E=       -0.001806629312 Rises=F Damp=F
 DIIS: error= 4.12D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57142818688     IErMin= 2 ErrMin= 4.12D-04
 ErrMax= 4.12D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 3.26D-02
 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.12D-03
 Coeff-Com:  0.306D-01 0.969D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.305D-01 0.970D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.95D-04 MaxDP=3.78D-02 DE=-1.81D-03 OVMax= 3.34D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.92D-04    CP:  1.04D+00  1.09D+00
 E= -3055.57142896410     Delta-E=       -0.000000777223 Rises=F Damp=F
 DIIS: error= 4.65D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57142896410     IErMin= 2 ErrMin= 4.12D-04
 ErrMax= 4.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-04 BMatP= 7.40D-04
 IDIUse=3 WtCom= 3.17D-01 WtEn= 6.83D-01
 Coeff-Com: -0.509D-02 0.515D+00 0.490D+00
 Coeff-En:   0.000D+00 0.499D+00 0.501D+00
 Coeff:     -0.161D-02 0.504D+00 0.498D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.48D-05 MaxDP=1.33D-02 DE=-7.77D-07 OVMax= 2.13D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  5.20D-05    CP:  1.04D+00  1.09D+00  7.08D-01
 E= -3055.57157390753     Delta-E=       -0.000144943426 Rises=F Damp=F
 DIIS: error= 4.44D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57157390753     IErMin= 4 ErrMin= 4.44D-05
 ErrMax= 4.44D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-06 BMatP= 7.40D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-02 0.117D+00 0.158D+00 0.727D+00
 Coeff:     -0.221D-02 0.117D+00 0.158D+00 0.727D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.19D-05 MaxDP=5.30D-03 DE=-1.45D-04 OVMax= 3.51D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.06D-05    CP:  1.04D+00  1.10D+00  7.84D-01  1.08D+00
 E= -3055.57157540739     Delta-E=       -0.000001499861 Rises=F Damp=F
 DIIS: error= 2.06D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57157540739     IErMin= 5 ErrMin= 2.06D-05
 ErrMax= 2.06D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-06 BMatP= 9.43D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03-0.378D-01-0.823D-02 0.388D+00 0.658D+00
 Coeff:     -0.158D-03-0.378D-01-0.823D-02 0.388D+00 0.658D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.75D-05 MaxDP=3.99D-03 DE=-1.50D-06 OVMax= 1.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  7.09D-06    CP:  1.04D+00  1.10D+00  7.71D-01  1.16D+00  5.08D-01
 E= -3055.57157594979     Delta-E=       -0.000000542403 Rises=F Damp=F
 DIIS: error= 6.90D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57157594979     IErMin= 6 ErrMin= 6.90D-06
 ErrMax= 6.90D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-07 BMatP= 2.71D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.788D-04-0.202D-01-0.123D-01 0.830D-01 0.222D+00 0.728D+00
 Coeff:      0.788D-04-0.202D-01-0.123D-01 0.830D-01 0.222D+00 0.728D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.59D-06 MaxDP=1.61D-03 DE=-5.42D-07 OVMax= 8.97D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.54D-06    CP:  1.04D+00  1.10D+00  7.87D-01  1.17D+00  7.04D-01
                    CP:  7.22D-01
 E= -3055.57157600975     Delta-E=       -0.000000059959 Rises=F Damp=F
 DIIS: error= 5.41D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57157600975     IErMin= 7 ErrMin= 5.41D-06
 ErrMax= 5.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.39D-08 BMatP= 1.22D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.597D-04-0.494D-02-0.483D-02-0.113D-01 0.207D-01 0.357D+00
 Coeff-Com:  0.644D+00
 Coeff:      0.597D-04-0.494D-02-0.483D-02-0.113D-01 0.207D-01 0.357D+00
 Coeff:      0.644D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.12D-06 MaxDP=5.61D-04 DE=-6.00D-08 OVMax= 8.29D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.01D-06    CP:  1.04D+00  1.10D+00  7.82D-01  1.17D+00  6.15D-01
                    CP:  9.22D-01  9.42D-01
 E= -3055.57157604930     Delta-E=       -0.000000039552 Rises=F Damp=F
 DIIS: error= 5.45D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57157604930     IErMin= 7 ErrMin= 5.41D-06
 ErrMax= 5.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-08 BMatP= 5.39D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.262D-05 0.470D-02 0.216D-02-0.314D-01-0.644D-01-0.921D-01
 Coeff-Com:  0.220D+00 0.961D+00
 Coeff:     -0.262D-05 0.470D-02 0.216D-02-0.314D-01-0.644D-01-0.921D-01
 Coeff:      0.220D+00 0.961D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.46D-06 MaxDP=5.58D-04 DE=-3.96D-08 OVMax= 1.21D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  6.90D-07    CP:  1.04D+00  1.10D+00  7.86D-01  1.17D+00  6.66D-01
                    CP:  8.86D-01  1.36D+00  1.44D+00
 E= -3055.57157609913     Delta-E=       -0.000000049827 Rises=F Damp=F
 DIIS: error= 4.66D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57157609913     IErMin= 9 ErrMin= 4.66D-06
 ErrMax= 4.66D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-08 BMatP= 2.83D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-04 0.587D-02 0.514D-02 0.469D-02-0.353D-01-0.362D+00
 Coeff-Com: -0.637D+00 0.219D+00 0.180D+01
 Coeff:     -0.590D-04 0.587D-02 0.514D-02 0.469D-02-0.353D-01-0.362D+00
 Coeff:     -0.637D+00 0.219D+00 0.180D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.91D-06 MaxDP=6.87D-04 DE=-4.98D-08 OVMax= 2.84D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  6.15D-07    CP:  1.04D+00  1.10D+00  7.86D-01  1.18D+00  6.66D-01
                    CP:  9.51D-01  1.90D+00  3.00D+00  2.78D+00
 E= -3055.57157619121     Delta-E=       -0.000000092084 Rises=F Damp=F
 DIIS: error= 3.36D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57157619121     IErMin=10 ErrMin= 3.36D-06
 ErrMax= 3.36D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.12D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-04-0.426D-02-0.145D-02 0.401D-01 0.686D-01 0.157D-01
 Coeff-Com: -0.399D+00-0.117D+01 0.538D+00 0.191D+01
 Coeff:     -0.120D-04-0.426D-02-0.145D-02 0.401D-01 0.686D-01 0.157D-01
 Coeff:     -0.399D+00-0.117D+01 0.538D+00 0.191D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.83D-06 MaxDP=1.43D-03 DE=-9.21D-08 OVMax= 4.62D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  3.12D-06    CP:  1.04D+00  1.10D+00  7.91D-01  1.19D+00  7.13D-01
                    CP:  9.19D-01  2.73D+00  3.00D+00  3.00D+00  2.90D+00
 E= -3055.57157627393     Delta-E=       -0.000000082719 Rises=F Damp=F
 DIIS: error= 1.23D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57157627393     IErMin=11 ErrMin= 1.23D-06
 ErrMax= 1.23D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-09 BMatP= 1.13D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.157D-04-0.465D-02-0.283D-02 0.206D-01 0.519D-01 0.135D+00
 Coeff-Com:  0.567D-01-0.817D+00-0.300D+00 0.104D+01 0.815D+00
 Coeff:      0.157D-04-0.465D-02-0.283D-02 0.206D-01 0.519D-01 0.135D+00
 Coeff:      0.567D-01-0.817D+00-0.300D+00 0.104D+01 0.815D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.30D-06 MaxDP=5.08D-04 DE=-8.27D-08 OVMax= 1.89D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  6.61D-07    CP:  1.04D+00  1.10D+00  7.94D-01  1.19D+00  7.37D-01
                    CP:  8.80D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00
 E= -3055.57157628482     Delta-E=       -0.000000010894 Rises=F Damp=F
 DIIS: error= 3.55D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57157628482     IErMin=12 ErrMin= 3.55D-07
 ErrMax= 3.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-10 BMatP= 3.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-05-0.550D-03-0.498D-03-0.877D-03 0.326D-02 0.259D-01
 Coeff-Com:  0.110D+00-0.930D-01-0.105D+00-0.515D-01 0.219D+00 0.894D+00
 Coeff:      0.617D-05-0.550D-03-0.498D-03-0.877D-03 0.326D-02 0.259D-01
 Coeff:      0.110D+00-0.930D-01-0.105D+00-0.515D-01 0.219D+00 0.894D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.00D-07 MaxDP=1.47D-04 DE=-1.09D-08 OVMax= 3.42D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.71D-07    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.50D-01
                    CP:  8.47D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00  1.47D+00
 E= -3055.57157628554     Delta-E=       -0.000000000712 Rises=F Damp=F
 DIIS: error= 3.03D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57157628554     IErMin=13 ErrMin= 3.03D-07
 ErrMax= 3.03D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 6.22D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.224D-05 0.126D-02 0.697D-03-0.716D-02-0.151D-01-0.345D-01
 Coeff-Com:  0.515D-01 0.188D+00 0.690D-01-0.373D+00-0.146D+00 0.435D+00
 Coeff-Com:  0.830D+00
 Coeff:     -0.224D-05 0.126D-02 0.697D-03-0.716D-02-0.151D-01-0.345D-01
 Coeff:      0.515D-01 0.188D+00 0.690D-01-0.373D+00-0.146D+00 0.435D+00
 Coeff:      0.830D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=1.17D-04 DE=-7.12D-10 OVMax= 1.47D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  9.26D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.58D-01
                    CP:  8.20D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.45D+00  1.77D+00  1.79D+00
 E= -3055.57157628574     Delta-E=       -0.000000000205 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57157628574     IErMin=14 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-11 BMatP= 2.48D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-05 0.211D-03 0.161D-03-0.465D-03-0.160D-02-0.100D-01
 Coeff-Com: -0.126D-01 0.196D-01 0.390D-01-0.191D-01-0.558D-01-0.176D+00
 Coeff-Com:  0.907D-01 0.113D+01
 Coeff:     -0.140D-05 0.211D-03 0.161D-03-0.465D-03-0.160D-02-0.100D-01
 Coeff:     -0.126D-01 0.196D-01 0.390D-01-0.191D-01-0.558D-01-0.176D+00
 Coeff:      0.907D-01 0.113D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.24D-07 MaxDP=5.50D-05 DE=-2.05D-10 OVMax= 8.12D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.52D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.61D-01
                    CP:  8.06D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.43D+00  1.92D+00  2.24D+00  1.74D+00
 E= -3055.57157628603     Delta-E=       -0.000000000284 Rises=F Damp=F
 DIIS: error= 2.32D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57157628603     IErMin=15 ErrMin= 2.32D-07
 ErrMax= 2.32D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.75D-11 BMatP= 7.76D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.796D-06-0.571D-03-0.309D-03 0.332D-02 0.722D-02 0.145D-01
 Coeff-Com: -0.238D-01-0.920D-01-0.250D-01 0.176D+00 0.634D-01-0.231D+00
 Coeff-Com: -0.389D+00 0.196D+00 0.130D+01
 Coeff:      0.796D-06-0.571D-03-0.309D-03 0.332D-02 0.722D-02 0.145D-01
 Coeff:     -0.238D-01-0.920D-01-0.250D-01 0.176D+00 0.634D-01-0.231D+00
 Coeff:     -0.389D+00 0.196D+00 0.130D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.61D-07 MaxDP=3.60D-05 DE=-2.84D-10 OVMax= 1.02D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.12D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.63D-01
                    CP:  7.98D-01  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.42D+00  1.98D+00  2.52D+00  2.38D+00  1.79D+00
 E= -3055.57157628616     Delta-E=       -0.000000000131 Rises=F Damp=F
 DIIS: error= 1.85D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57157628616     IErMin=16 ErrMin= 1.85D-07
 ErrMax= 1.85D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-11 BMatP= 4.75D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.117D-05-0.239D-03-0.165D-03 0.840D-03 0.218D-02 0.968D-02
 Coeff-Com:  0.318D-02-0.232D-01-0.353D-01 0.414D-01 0.486D-01 0.996D-01
 Coeff-Com: -0.143D+00-0.790D+00 0.183D+00 0.160D+01
 Coeff:      0.117D-05-0.239D-03-0.165D-03 0.840D-03 0.218D-02 0.968D-02
 Coeff:      0.318D-02-0.232D-01-0.353D-01 0.414D-01 0.486D-01 0.996D-01
 Coeff:     -0.143D+00-0.790D+00 0.183D+00 0.160D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.88D-07 MaxDP=4.06D-05 DE=-1.31D-10 OVMax= 1.40D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.51D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.62D-01
                    CP:  7.96D-01  2.98D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.41D+00  1.99D+00  2.61D+00  2.71D+00  2.55D+00
                    CP:  2.33D+00
 E= -3055.57157628615     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 1.15D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=16 EnMin= -3055.57157628616     IErMin=17 ErrMin= 1.15D-07
 ErrMax= 1.15D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-11 BMatP= 2.98D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.481D-06 0.502D-03 0.260D-03-0.299D-02-0.678D-02-0.110D-01
 Coeff-Com:  0.199D-01 0.923D-01 0.995D-02-0.160D+00-0.519D-01 0.264D+00
 Coeff-Com:  0.353D+00-0.400D+00-0.125D+01 0.430D+00 0.171D+01
 Coeff:     -0.481D-06 0.502D-03 0.260D-03-0.299D-02-0.678D-02-0.110D-01
 Coeff:      0.199D-01 0.923D-01 0.995D-02-0.160D+00-0.519D-01 0.264D+00
 Coeff:      0.353D+00-0.400D+00-0.125D+01 0.430D+00 0.171D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.33D-07 MaxDP=4.07D-05 DE= 3.64D-12 OVMax= 1.76D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  7.65D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.58D-01
                    CP:  8.02D-01  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.94D+00  2.43D+00  2.83D+00  3.00D+00
                    CP:  3.00D+00  2.48D+00
 E= -3055.57157628618     Delta-E=       -0.000000000027 Rises=F Damp=F
 DIIS: error= 3.36D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57157628618     IErMin=18 ErrMin= 3.36D-08
 ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-12 BMatP= 1.49D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.437D-06 0.224D-03 0.124D-03-0.118D-02-0.287D-02-0.579D-02
 Coeff-Com:  0.512D-02 0.376D-01 0.108D-01-0.627D-01-0.293D-01 0.616D-01
 Coeff-Com:  0.152D+00 0.575D-01-0.447D+00-0.252D+00 0.554D+00 0.923D+00
 Coeff:     -0.437D-06 0.224D-03 0.124D-03-0.118D-02-0.287D-02-0.579D-02
 Coeff:      0.512D-02 0.376D-01 0.108D-01-0.627D-01-0.293D-01 0.616D-01
 Coeff:      0.152D+00 0.575D-01-0.447D+00-0.252D+00 0.554D+00 0.923D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.22D-08 MaxDP=1.81D-05 DE=-2.73D-11 OVMax= 5.01D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.00D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.57D-01
                    CP:  8.04D-01  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.92D+00  2.32D+00  2.79D+00  3.00D+00
                    CP:  3.00D+00  2.97D+00  1.50D+00
 E= -3055.57157628628     Delta-E=       -0.000000000098 Rises=F Damp=F
 DIIS: error= 9.07D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57157628628     IErMin=19 ErrMin= 9.07D-09
 ErrMax= 9.07D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-13 BMatP= 2.54D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.181D-07-0.731D-04-0.369D-04 0.484D-03 0.988D-03 0.157D-02
 Coeff-Com: -0.381D-02-0.142D-01-0.505D-03 0.257D-01 0.680D-02-0.507D-01
 Coeff-Com: -0.539D-01 0.108D+00 0.211D+00-0.159D+00-0.302D+00 0.200D+00
 Coeff-Com:  0.103D+01
 Coeff:      0.181D-07-0.731D-04-0.369D-04 0.484D-03 0.988D-03 0.157D-02
 Coeff:     -0.381D-02-0.142D-01-0.505D-03 0.257D-01 0.680D-02-0.507D-01
 Coeff:     -0.539D-01 0.108D+00 0.211D+00-0.159D+00-0.302D+00 0.200D+00
 Coeff:      0.103D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.01D-08 MaxDP=7.88D-06 DE=-9.82D-11 OVMax= 1.39D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.26D-08    CP:  1.04D+00  1.10D+00  7.95D-01  1.19D+00  7.56D-01
                    CP:  8.05D-01  2.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.40D+00  1.91D+00  2.27D+00  2.78D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.66D+00  1.56D+00
 E= -3055.57157628639     Delta-E=       -0.000000000111 Rises=F Damp=F
 DIIS: error= 7.13D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57157628639     IErMin=20 ErrMin= 7.13D-09
 ErrMax= 7.13D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-14 BMatP= 4.07D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.466D-07-0.305D-04-0.167D-04 0.169D-03 0.396D-03 0.761D-03
 Coeff-Com: -0.809D-03-0.540D-02-0.118D-02 0.898D-02 0.387D-02-0.113D-01
 Coeff-Com: -0.222D-01 0.488D-02 0.671D-01 0.126D-01-0.870D-01-0.820D-01
 Coeff-Com:  0.951D-01 0.102D+01
 Coeff:      0.466D-07-0.305D-04-0.167D-04 0.169D-03 0.396D-03 0.761D-03
 Coeff:     -0.809D-03-0.540D-02-0.118D-02 0.898D-02 0.387D-02-0.113D-01
 Coeff:     -0.222D-01 0.488D-02 0.671D-01 0.126D-01-0.870D-01-0.820D-01
 Coeff:      0.951D-01 0.102D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.66D-09 MaxDP=1.21D-06 DE=-1.11D-10 OVMax= 1.79D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57157628627     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 6.21D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57157628639     IErMin=20 ErrMin= 6.21D-09
 ErrMax= 6.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.22D-14 BMatP= 4.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.334D-05 0.152D-05-0.294D-04-0.447D-04-0.635D-04 0.371D-03
 Coeff-Com:  0.700D-03-0.117D-03-0.155D-02-0.959D-04 0.431D-02 0.243D-02
 Coeff-Com: -0.135D-01-0.150D-01 0.241D-01 0.237D-01-0.422D-01-0.121D+00
 Coeff-Com:  0.205D+00 0.933D+00
 Coeff:      0.334D-05 0.152D-05-0.294D-04-0.447D-04-0.635D-04 0.371D-03
 Coeff:      0.700D-03-0.117D-03-0.155D-02-0.959D-04 0.431D-02 0.243D-02
 Coeff:     -0.135D-01-0.150D-01 0.241D-01 0.237D-01-0.422D-01-0.121D+00
 Coeff:      0.205D+00 0.933D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.12D-08 MaxDP=1.00D-05 DE= 1.20D-10 OVMax= 1.15D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.81D-08    CP:  1.00D+00
 E= -3055.57157628618     Delta-E=        0.000000000085 Rises=F Damp=F
 DIIS: error= 5.56D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57157628639     IErMin=20 ErrMin= 5.56D-09
 ErrMax= 5.56D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 2.22D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.05D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.08D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.18D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.25D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.27D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.101D-03-0.930D-05-0.154D-03-0.143D-03 0.411D-03 0.174D-02
 Coeff-Com:  0.835D-03-0.620D-02-0.499D-02 0.108D-01 0.202D-01-0.159D-01
 Coeff-Com: -0.297D+00-0.696D-01 0.136D+01
 Coeff:      0.101D-03-0.930D-05-0.154D-03-0.143D-03 0.411D-03 0.174D-02
 Coeff:      0.835D-03-0.620D-02-0.499D-02 0.108D-01 0.202D-01-0.159D-01
 Coeff:     -0.297D+00-0.696D-01 0.136D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.32D-08 MaxDP=6.40D-06 DE= 8.55D-11 OVMax= 1.52D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.05D-09    CP:  1.00D+00  1.52D+00
 E= -3055.57157628606     Delta-E=        0.000000000126 Rises=F Damp=F
 DIIS: error= 4.55D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57157628639     IErMin=16 ErrMin= 4.55D-09
 ErrMax= 4.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-15 BMatP= 1.28D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.75D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.188D-04 0.474D-04-0.654D-04-0.373D-03 0.482D-03 0.332D-02
 Coeff-Com:  0.681D-03-0.773D-02-0.180D-02 0.173D-01 0.253D-01-0.142D+00
 Coeff-Com: -0.304D+00 0.255D+00 0.115D+01
 Coeff:     -0.188D-04 0.474D-04-0.654D-04-0.373D-03 0.482D-03 0.332D-02
 Coeff:      0.681D-03-0.773D-02-0.180D-02 0.173D-01 0.253D-01-0.142D+00
 Coeff:     -0.304D+00 0.255D+00 0.115D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.52D-09 MaxDP=1.05D-06 DE= 1.26D-10 OVMax= 1.36D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.76D-10    CP:  1.00D+00  1.41D+00  2.53D+00
 E= -3055.57157628623     Delta-E=       -0.000000000169 Rises=F Damp=F
 DIIS: error= 3.73D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57157628639     IErMin=16 ErrMin= 3.73D-09
 ErrMax= 3.73D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.83D-15 BMatP= 8.83D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.39D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.900D-04-0.169D-04-0.669D-03-0.139D-02 0.645D-03 0.403D-02
 Coeff-Com:  0.209D-03-0.666D-02-0.275D-02 0.274D-01 0.147D+00 0.117D+00
 Coeff-Com: -0.146D+01-0.880D-02 0.218D+01
 Coeff:      0.900D-04-0.169D-04-0.669D-03-0.139D-02 0.645D-03 0.403D-02
 Coeff:      0.209D-03-0.666D-02-0.275D-02 0.274D-01 0.147D+00 0.117D+00
 Coeff:     -0.146D+01-0.880D-02 0.218D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.24D-08 MaxDP=2.21D-06 DE=-1.69D-10 OVMax= 3.17D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.08D-09    CP:  1.00D+00  1.13D+00  3.00D+00  2.83D+00
 E= -3055.57157628627     Delta-E=       -0.000000000045 Rises=F Damp=F
 DIIS: error= 1.72D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57157628639     IErMin=16 ErrMin= 1.72D-09
 ErrMax= 1.72D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-15 BMatP= 5.83D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.73D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.453D-04-0.179D-05-0.803D-03-0.737D-03 0.278D-02 0.317D-02
 Coeff-Com: -0.486D-02-0.112D-01 0.606D-03 0.141D+00 0.195D+00-0.900D+00
 Coeff-Com: -0.491D+00 0.115D+01 0.910D+00
 Coeff:      0.453D-04-0.179D-05-0.803D-03-0.737D-03 0.278D-02 0.317D-02
 Coeff:     -0.486D-02-0.112D-01 0.606D-03 0.141D+00 0.195D+00-0.900D+00
 Coeff:     -0.491D+00 0.115D+01 0.910D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.39D-09 MaxDP=2.18D-06 DE=-4.55D-11 OVMax= 1.66D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.13D-09    CP:  1.00D+00  1.19D+00  3.00D+00  3.00D+00  1.47D+00
 E= -3055.57157628619     Delta-E=        0.000000000082 Rises=F Damp=F
 DIIS: error= 6.95D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -3055.57157628639     IErMin=16 ErrMin= 6.95D-10
 ErrMax= 6.95D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-16 BMatP= 2.40D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.79D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.660D-04 0.195D-03 0.159D-04-0.371D-03-0.580D-03 0.153D-03
 Coeff-Com:  0.239D-02 0.344D-02-0.627D-02-0.145D+00 0.393D+00 0.201D+00
 Coeff-Com: -0.700D+00-0.239D+00 0.149D+01
 Coeff:      0.660D-04 0.195D-03 0.159D-04-0.371D-03-0.580D-03 0.153D-03
 Coeff:      0.239D-02 0.344D-02-0.627D-02-0.145D+00 0.393D+00 0.201D+00
 Coeff:     -0.700D+00-0.239D+00 0.149D+01
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.27D-09 MaxDP=2.21D-06 DE= 8.19D-11 OVMax= 8.28D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.58D-10    CP:  1.00D+00  1.37D+00  3.00D+00  3.00D+00  1.61D+00
                    CP:  1.69D+00
 E= -3055.57157628618     Delta-E=        0.000000000012 Rises=F Damp=F
 DIIS: error= 3.25D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3055.57157628639     IErMin=16 ErrMin= 3.25D-10
 ErrMax= 3.25D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-16 BMatP= 4.56D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.80D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.484D-04-0.138D-03-0.285D-03 0.102D-03 0.631D-03 0.784D-03
 Coeff-Com: -0.218D-02-0.182D-01-0.103D+00 0.370D+00 0.209D+00-0.601D+00
 Coeff-Com: -0.340D+00 0.755D+00 0.728D+00
 Coeff:      0.484D-04-0.138D-03-0.285D-03 0.102D-03 0.631D-03 0.784D-03
 Coeff:     -0.218D-02-0.182D-01-0.103D+00 0.370D+00 0.209D+00-0.601D+00
 Coeff:     -0.340D+00 0.755D+00 0.728D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.49D-09 MaxDP=3.62D-07 DE= 1.18D-11 OVMax= 2.16D-08

 Error on total polarization charges =  0.01369
 SCF Done:  E(UBHandHLYP) =  -3055.57157629     A.U. after   27 cycles
            NFock= 27  Conv=0.15D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044820225934D+03 PE=-1.228931304460D+04 EE= 3.643786851380D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 01:03:57 2022, MaxMem=  1073741824 cpu:      8777.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.14553401D+03


 **** Warning!!: The largest beta MO coefficient is  0.14483909D+03

 Leave Link  801 at Fri Jul  8 01:03:57 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 01:03:58 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 01:03:59 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 01:16:12 2022, MaxMem=  1073741824 cpu:     11682.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 830000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.48D+02 2.20D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 9.82D+00 4.15D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.89D-01 1.50D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.86D-03 5.11D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.28D-05 6.97D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.59D-07 4.83D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.04D-09 3.28D-06.
     39 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.01D-11 3.52D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.68D-13 2.45D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 8.91D-15 4.22D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 6.74D-15 6.25D-09.
      2 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.19D-15 2.74D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension   932 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.62 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 02:20:06 2022, MaxMem=  1073741824 cpu:     61270.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Fri Jul  8 02:20:24 2022, MaxMem=  1073741824 cpu:       294.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 02:20:25 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 02:28:52 2022, MaxMem=  1073741824 cpu:      8111.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.45480098D+00 2.08138991D+00 2.88752271D+00
 Polarizability= 2.33862816D+02 3.95359797D+00 2.24500683D+02
                 2.44839138D+00 1.38118131D+00 1.97511433D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000569043   -0.000301244   -0.000068038
      2        6          -0.000525890    0.000670930   -0.000620315
      3        6           0.000271826   -0.000361558   -0.000035123
      4        6           0.000064288   -0.000065947    0.000062750
      5        6           0.000379381   -0.000011086   -0.000126145
      6        7           0.000541971   -0.000832363    0.002086969
      7        8          -0.000079985    0.000398264   -0.000361147
      8        8           0.000454975   -0.000555017   -0.001117526
      9        1          -0.000097173    0.000073568   -0.000029716
     10        1          -0.000048966   -0.000124216    0.000019827
     11        1           0.000195501   -0.000101115    0.000022690
     12        1          -0.000041999    0.000076284   -0.000053542
     13        1           0.000018258    0.000125963    0.000042574
     14        1           0.000114722    0.000010920   -0.000097199
     15        1          -0.000191576    0.000051517    0.000165069
     16        1           0.000295976    0.000559750    0.000238348
     17        6           0.000602006   -0.000533751    0.000266207
     18        6           0.000137635    0.000151563   -0.000077755
     19        8          -0.000021427    0.000553790   -0.000031042
     20        8          -0.000098413    0.000433080   -0.000081358
     21        1           0.000046123    0.000103105   -0.000170204
     22        7          -0.000058873    0.000265816   -0.000384780
     23        6           0.000129845   -0.000088294    0.000070113
     24        1           0.000016292   -0.000307726    0.000252111
     25        6           0.000030880    0.000050352   -0.000048953
     26        1           0.000063179   -0.000237901   -0.000343629
     27        1          -0.000043340    0.000480987   -0.000021693
     28        6           0.000117518   -0.000136582    0.000104967
     29        1           0.000178132    0.000032914    0.000407305
     30        1          -0.000388820   -0.000176075    0.000114910
     31        1          -0.000275770    0.000229768   -0.000221699
     32        1           0.000131314   -0.000012336   -0.000221091
     33        1           0.000027200    0.000173772   -0.000152518
     34       29           0.000014304   -0.001128139    0.001551462
     35       17           0.000016182    0.000059525    0.000034944
     36        8          -0.001206157    0.000817227   -0.000211560
     37        8          -0.002130493    0.001257184    0.000637401
     38        1           0.000142205   -0.000248318    0.000199986
     39        1           0.000614233   -0.000239636    0.000300883
     40        1           0.000365405    0.000235192    0.000049476
     41        1           0.000201302   -0.000269526    0.000683788
     42        1          -0.000358088   -0.000638914   -0.003631394
     43        1          -0.000172722   -0.000441723    0.000794646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003631394 RMS     0.000565345
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 02:28:52 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.006510293 RMS     0.000700504
 Search for a local minimum.
 Step number   7 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .70050D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00090  -0.00015   0.00002   0.00055   0.00079
     Eigenvalues ---    0.00115   0.00159   0.00250   0.00294   0.00345
     Eigenvalues ---    0.00401   0.00549   0.00572   0.00994   0.01110
     Eigenvalues ---    0.01294   0.01383   0.01476   0.01688   0.01894
     Eigenvalues ---    0.01913   0.02036   0.02155   0.02320   0.02650
     Eigenvalues ---    0.02822   0.03235   0.03645   0.03728   0.03800
     Eigenvalues ---    0.04033   0.04090   0.04180   0.04247   0.04317
     Eigenvalues ---    0.04367   0.04371   0.04456   0.04502   0.04560
     Eigenvalues ---    0.04803   0.04994   0.05082   0.05218   0.05241
     Eigenvalues ---    0.05493   0.05579   0.05735   0.06042   0.06076
     Eigenvalues ---    0.06429   0.06529   0.06634   0.06744   0.06887
     Eigenvalues ---    0.06983   0.07147   0.07239   0.07626   0.08176
     Eigenvalues ---    0.08597   0.09143   0.09560   0.09715   0.10379
     Eigenvalues ---    0.10408   0.10493   0.10725   0.11642   0.12322
     Eigenvalues ---    0.12920   0.13297   0.16079   0.16742   0.17073
     Eigenvalues ---    0.19922   0.21433   0.21801   0.23473   0.23781
     Eigenvalues ---    0.24226   0.25019   0.25596   0.25908   0.26531
     Eigenvalues ---    0.26843   0.28492   0.28729   0.30023   0.30802
     Eigenvalues ---    0.32136   0.32512   0.33521   0.35407   0.35575
     Eigenvalues ---    0.35902   0.36073   0.36421   0.36484   0.36582
     Eigenvalues ---    0.36832   0.36927   0.36965   0.37048   0.37086
     Eigenvalues ---    0.37325   0.37428   0.37805   0.39683   0.45938
     Eigenvalues ---    0.46669   0.47447   0.53888   0.54256   0.54279
     Eigenvalues ---    0.55445   0.56009   0.56818   0.57183   0.57843
     Eigenvalues ---    0.86849   0.89660   1.20212
 Eigenvalue     1 is  -9.02D-04 should be greater than     0.000000 Eigenvector:
                         D132      D131       D4        D6        D1
   1                   -0.27038  -0.23444   0.20256   0.19823   0.17389
                          D5        D13       D12       D3        D58
   1                    0.17288  -0.17142  -0.17111   0.16956  -0.16953
 Eigenvalue     2 is  -1.49D-04 should be greater than     0.000000 Eigenvector:
                         D132      D131       D61       D59       D56
   1                    0.31653   0.29199  -0.28205  -0.26536  -0.22038
                          D9        D58       D10       D57       D60
   1                    0.21006  -0.20651   0.19982  -0.19597  -0.18204
 RFO step:  Lambda=-2.39575017D-03 EMin=-9.02439245D-04
 Quartic linear search produced a step of  0.05578.
 Iteration  1 RMS(Cart)=  0.26800813 RMS(Int)=  0.03252078
 Iteration  2 RMS(Cart)=  0.13846321 RMS(Int)=  0.00566448
 Iteration  3 RMS(Cart)=  0.01213806 RMS(Int)=  0.00076376
 Iteration  4 RMS(Cart)=  0.00019893 RMS(Int)=  0.00074156
 Iteration  5 RMS(Cart)=  0.00000011 RMS(Int)=  0.00074156
 ITry= 1 IFail=0 DXMaxC= 1.66D+00 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84372  -0.00143  -0.00006  -0.00221  -0.00227   2.84145
    R2        2.45479  -0.00083   0.00003   0.00060   0.00063   2.45542
    R3        2.30101  -0.00063   0.00009  -0.00233  -0.00224   2.29876
    R4        2.94321  -0.00024   0.00004  -0.00277  -0.00287   2.94034
    R5        2.81832  -0.00036   0.00010  -0.00483  -0.00476   2.81356
    R6        2.04592  -0.00013   0.00006   0.00381   0.00387   2.04979
    R7        2.89362   0.00006  -0.00011   0.00503   0.00488   2.89850
    R8        2.04585   0.00019   0.00000   0.00104   0.00104   2.04689
    R9        2.04755   0.00007  -0.00002  -0.00030  -0.00032   2.04722
   R10        2.86018   0.00008  -0.00004   0.00324   0.00343   2.86360
   R11        2.04684  -0.00002   0.00000  -0.00107  -0.00107   2.04577
   R12        2.05107  -0.00003   0.00003  -0.00087  -0.00083   2.05023
   R13        2.83458   0.00059   0.00008   0.00001   0.00008   2.83466
   R14        2.04226   0.00013  -0.00002   0.00132   0.00130   2.04356
   R15        2.04600   0.00009  -0.00003  -0.00008  -0.00012   2.04588
   R16        1.96709   0.00134  -0.00009  -0.00011  -0.00021   1.96688
   R17        1.91489   0.00080  -0.00004   0.00266   0.00263   1.91752
   R18        1.81652  -0.00013   0.00000  -0.00069  -0.00069   1.81583
   R19        3.78173  -0.00027   0.00047  -0.00164  -0.00118   3.78056
   R20        2.83385   0.00065   0.00001  -0.00042  -0.00040   2.83344
   R21        2.30338  -0.00022   0.00005  -0.00092  -0.00087   2.30250
   R22        2.46006   0.00048  -0.00005   0.00226   0.00221   2.46227
   R23        2.78541   0.00094  -0.00007  -0.00141  -0.00143   2.78397
   R24        2.87218   0.00020   0.00003   0.00148   0.00157   2.87375
   R25        2.05962   0.00017  -0.00001   0.00046   0.00045   2.06007
   R26        1.82118   0.00001   0.00000  -0.00003  -0.00003   1.82115
   R27        2.81340  -0.00011  -0.00009  -0.00211  -0.00223   2.81117
   R28        1.91501   0.00027  -0.00003   0.00196   0.00193   1.91694
   R29        3.79361  -0.00042   0.00010   0.00051   0.00061   3.79422
   R30        2.92559  -0.00013   0.00000   0.00025   0.00018   2.92577
   R31        2.04439  -0.00002   0.00001  -0.00020  -0.00019   2.04420
   R32        2.04685  -0.00015   0.00001   0.00023   0.00024   2.04709
   R33        2.90812  -0.00004   0.00009   0.00359   0.00368   2.91180
   R34        2.04752   0.00005   0.00000   0.00028   0.00027   2.04779
   R35        2.05023  -0.00004  -0.00001  -0.00023  -0.00025   2.04998
   R36        2.05405  -0.00014  -0.00002   0.00117   0.00115   2.05520
   R37        2.04635   0.00004  -0.00001   0.00017   0.00016   2.04651
   R38        4.27042  -0.00001   0.00017  -0.00307  -0.00290   4.26752
   R39        3.89764  -0.00023   0.00035   0.00257   0.00292   3.90056
   R40        1.81011   0.00000   0.00002   0.00075   0.00077   1.81088
   R41        1.80977   0.00013   0.00005   0.00065   0.00070   1.81047
   R42        1.80613   0.00016   0.00001   0.00057   0.00057   1.80670
   R43        1.81869  -0.00032  -0.00001  -0.00085  -0.00086   1.81783
   R44        3.27352   0.00213   0.00110   0.02424   0.02534   3.29885
    A1        2.07434   0.00134  -0.00012  -0.00554  -0.00609   2.06825
    A2        2.11358  -0.00406   0.00034   0.01123   0.01113   2.12472
    A3        2.09347   0.00274  -0.00023  -0.00262  -0.00329   2.09018
    A4        1.94284   0.00109  -0.00049   0.05656   0.05648   1.99932
    A5        1.94344  -0.00205   0.00028  -0.00447  -0.00516   1.93828
    A6        1.91848   0.00034  -0.00004  -0.03691  -0.03723   1.88125
    A7        1.83795   0.00066   0.00008   0.00675   0.00552   1.84348
    A8        1.93667  -0.00048   0.00020  -0.00935  -0.00860   1.92806
    A9        1.88241   0.00039  -0.00001  -0.01272  -0.01266   1.86976
   A10        1.83124  -0.00042  -0.00006   0.00235   0.00111   1.83236
   A11        1.89322  -0.00003   0.00009  -0.00058   0.00002   1.89324
   A12        1.95285   0.00030  -0.00005  -0.00110  -0.00096   1.95190
   A13        1.94605   0.00042   0.00008  -0.00082  -0.00064   1.94541
   A14        1.95738  -0.00022  -0.00002  -0.00378  -0.00323   1.95415
   A15        1.88286  -0.00003  -0.00003   0.00385   0.00362   1.88647
   A16        1.81570   0.00036  -0.00016   0.00848   0.00741   1.82311
   A17        1.95301  -0.00001   0.00005   0.00242   0.00280   1.95581
   A18        1.93621  -0.00024   0.00001  -0.00475  -0.00457   1.93164
   A19        1.94698   0.00004   0.00002   0.00061   0.00071   1.94769
   A20        1.91983  -0.00021   0.00003  -0.00263  -0.00217   1.91767
   A21        1.89189   0.00006   0.00004  -0.00386  -0.00398   1.88792
   A22        1.78616  -0.00012   0.00011   0.00592   0.00559   1.79176
   A23        2.00968  -0.00003   0.00007  -0.00052  -0.00029   2.00939
   A24        1.96245   0.00000  -0.00013   0.00232   0.00220   1.96464
   A25        1.89331   0.00010   0.00002   0.00735   0.00758   1.90089
   A26        1.88278   0.00007  -0.00005  -0.00482  -0.00482   1.87796
   A27        1.91982  -0.00001  -0.00002  -0.00909  -0.00917   1.91065
   A28        1.86330  -0.00032   0.00018  -0.01284  -0.01316   1.85014
   A29        1.98181  -0.00091   0.00021  -0.00516  -0.00482   1.97699
   A30        1.93668   0.00036  -0.00027  -0.00164  -0.00169   1.93499
   A31        1.87172   0.00101   0.00034   0.02443   0.02486   1.89658
   A32        1.94809  -0.00003  -0.00023   0.00319   0.00312   1.95121
   A33        1.86267  -0.00008  -0.00022  -0.00673  -0.00717   1.85550
   A34        2.01385  -0.00121   0.00048   0.00209   0.00257   2.01642
   A35        2.26727   0.00651  -0.00209   0.00000  -0.00209   2.26518
   A36        2.09839   0.00081  -0.00001   0.00695   0.00694   2.10533
   A37        2.01601  -0.00054   0.00004  -0.00572  -0.00568   2.01033
   A38        2.16798  -0.00028  -0.00003  -0.00142  -0.00145   2.16653
   A39        1.89286   0.00082  -0.00018   0.00922   0.00912   1.90197
   A40        2.12546  -0.00021  -0.00014  -0.00351  -0.00360   2.12186
   A41        1.83384  -0.00028   0.00011  -0.00553  -0.00546   1.82839
   A42        1.81693  -0.00034   0.00001  -0.00340  -0.00351   1.81342
   A43        1.87364  -0.00014   0.00008   0.00120   0.00129   1.87493
   A44        1.90949   0.00017   0.00015   0.00288   0.00303   1.91251
   A45        1.93697   0.00010   0.00002   0.00041   0.00043   1.93740
   A46        1.81596   0.00000  -0.00008  -0.00419  -0.00460   1.81136
   A47        1.86613   0.00040  -0.00017   0.00312   0.00302   1.86914
   A48        1.93528  -0.00031  -0.00017   0.01588   0.01578   1.95106
   A49        1.84996  -0.00016   0.00000  -0.00800  -0.00797   1.84199
   A50        2.22546   0.00030   0.00038   0.00495   0.00534   2.23080
   A51        1.74399  -0.00015  -0.00003  -0.01344  -0.01351   1.73048
   A52        1.84284   0.00005  -0.00003  -0.00353  -0.00393   1.83891
   A53        1.89234  -0.00013   0.00010   0.00171   0.00194   1.89428
   A54        1.90121   0.00014  -0.00012   0.00006   0.00005   1.90125
   A55        1.98222   0.00005   0.00010   0.00055   0.00077   1.98299
   A56        1.95032  -0.00013  -0.00008   0.00242   0.00242   1.95274
   A57        1.89241   0.00002   0.00002  -0.00123  -0.00128   1.89114
   A58        1.84203   0.00012   0.00003   0.00090   0.00057   1.84259
   A59        1.95346   0.00000  -0.00006  -0.00262  -0.00256   1.95090
   A60        1.91501  -0.00007   0.00004   0.00204   0.00215   1.91716
   A61        1.95238   0.00002  -0.00015  -0.00361  -0.00366   1.94872
   A62        1.92128  -0.00009   0.00015   0.00383   0.00409   1.92536
   A63        1.87994   0.00002   0.00000  -0.00032  -0.00037   1.87956
   A64        1.76385   0.00019   0.00020   0.00316   0.00316   1.76700
   A65        1.91908   0.00000  -0.00006  -0.00315  -0.00317   1.91592
   A66        1.96881  -0.00005  -0.00004  -0.00084  -0.00081   1.96800
   A67        1.94468   0.00003  -0.00003   0.00031   0.00031   1.94499
   A68        1.97325  -0.00016  -0.00001  -0.00028  -0.00021   1.97304
   A69        1.89239   0.00000  -0.00005   0.00075   0.00066   1.89305
   A70        2.79400  -0.00172   0.00167   0.01530   0.01697   2.81097
   A71        1.65152   0.00018   0.00012  -0.03135  -0.03056   1.62096
   A72        1.54418   0.00038  -0.00069   0.01505   0.01450   1.55868
   A73        1.64850   0.00062  -0.00013  -0.00386  -0.00397   1.64453
   A74        1.61225  -0.00040  -0.00061  -0.00582  -0.00688   1.60536
   A75        2.62245   0.00021   0.00111   0.06267   0.06382   2.68627
   A76        2.11759  -0.00019  -0.00097  -0.02089  -0.02748   2.09011
   A77        2.15436  -0.00050  -0.00088  -0.06604  -0.07255   2.08181
   A78        1.87820   0.00040  -0.00030  -0.00303  -0.01069   1.86751
   A79        1.85789   0.00000  -0.00002  -0.00356  -0.00429   1.85360
   A80        2.11389  -0.00006  -0.00120  -0.01313  -0.01501   2.09889
   A81        2.01751  -0.00013   0.00055  -0.02792  -0.02793   1.98958
   A82        2.74528   0.00263   0.00045   0.09960   0.10005   2.84533
    D1        1.47525   0.00006  -0.00342  -0.21553  -0.21891   1.25634
    D2       -2.76275   0.00027  -0.00345  -0.17376  -0.17761  -2.94036
    D3       -0.67778  -0.00032  -0.00331  -0.21662  -0.21946  -0.89724
    D4       -1.60217  -0.00043  -0.00320  -0.27052  -0.27376  -1.87593
    D5        0.44301  -0.00022  -0.00323  -0.22875  -0.23245   0.21056
    D6        2.52798  -0.00081  -0.00309  -0.27161  -0.27430   2.25368
    D7        0.10279  -0.00015   0.00037  -0.05156  -0.05099   0.05180
    D8       -3.10221   0.00008   0.00017   0.00330   0.00328  -3.09893
    D9        3.04065   0.00176   0.00146   0.36703   0.36857  -2.87396
   D10       -0.03608   0.00132   0.00168   0.31154   0.31315   0.27707
   D11        2.04673  -0.00121  -0.00193   0.11754   0.11599   2.16272
   D12       -2.15479  -0.00096  -0.00183   0.11755   0.11585  -2.03894
   D13       -0.07982  -0.00084  -0.00184   0.12126   0.11975   0.03993
   D14       -0.06157   0.00026  -0.00205   0.08759   0.08556   0.02399
   D15        2.02010   0.00051  -0.00195   0.08760   0.08542   2.10552
   D16       -2.18811   0.00063  -0.00196   0.09131   0.08932  -2.09880
   D17       -2.09384  -0.00034  -0.00219   0.10344   0.10162  -1.99221
   D18       -0.01217  -0.00009  -0.00208   0.10345   0.10148   0.08931
   D19        2.06280   0.00003  -0.00210   0.10716   0.10538   2.16818
   D20       -2.48450  -0.00065   0.00227  -0.13813  -0.13557  -2.62008
   D21       -0.42564  -0.00013   0.00293  -0.11937  -0.11633  -0.54198
   D22        1.67235  -0.00062   0.00260  -0.13287  -0.13010   1.54225
   D23       -0.37660  -0.00006   0.00189  -0.06815  -0.06618  -0.44278
   D24        1.68226   0.00046   0.00254  -0.04939  -0.04694   1.63532
   D25       -2.50293  -0.00003   0.00222  -0.06289  -0.06071  -2.56364
   D26        1.69240  -0.00008   0.00215  -0.08169  -0.07942   1.61298
   D27       -2.53193   0.00044   0.00281  -0.06293  -0.06018  -2.59211
   D28       -0.43393  -0.00005   0.00248  -0.07643  -0.07395  -0.50788
   D29        0.46853  -0.00022   0.00149  -0.07487  -0.07311   0.39542
   D30        2.57287   0.00004   0.00145  -0.06765  -0.06616   2.50671
   D31       -1.59502  -0.00006   0.00155  -0.07426  -0.07251  -1.66753
   D32       -1.57737  -0.00015   0.00139  -0.07513  -0.07345  -1.65082
   D33        0.52697   0.00011   0.00134  -0.06791  -0.06650   0.46047
   D34        2.64227   0.00001   0.00144  -0.07452  -0.07285   2.56942
   D35        2.59212  -0.00025   0.00138  -0.07683  -0.07538   2.51674
   D36       -1.58673   0.00001   0.00133  -0.06962  -0.06842  -1.65515
   D37        0.52857  -0.00009   0.00143  -0.07623  -0.07478   0.45379
   D38       -0.69589   0.00017  -0.00039   0.03147   0.03124  -0.66465
   D39       -2.74592   0.00014  -0.00052   0.01903   0.01858  -2.72735
   D40        1.31972   0.00018  -0.00044   0.03019   0.02974   1.34945
   D41       -2.80428  -0.00005  -0.00036   0.02309   0.02295  -2.78133
   D42        1.42888  -0.00008  -0.00050   0.01065   0.01028   1.43916
   D43       -0.78867  -0.00004  -0.00041   0.02181   0.02144  -0.76722
   D44        1.37889  -0.00001  -0.00045   0.02932   0.02893   1.40782
   D45       -0.67114  -0.00004  -0.00059   0.01688   0.01626  -0.65487
   D46       -2.88868   0.00000  -0.00050   0.02804   0.02742  -2.86126
   D47        0.67190  -0.00026  -0.00095   0.02232   0.02105   0.69295
   D48       -1.45791   0.00044  -0.00148   0.02212   0.02056  -1.43735
   D49        2.79101  -0.00005  -0.00130   0.01388   0.01235   2.80336
   D50        2.80333  -0.00031  -0.00080   0.02831   0.02736   2.83068
   D51        0.67352   0.00039  -0.00133   0.02810   0.02686   0.70038
   D52       -1.36075  -0.00009  -0.00115   0.01987   0.01865  -1.34209
   D53       -1.40083  -0.00023  -0.00084   0.01885   0.01791  -1.38292
   D54        2.75255   0.00047  -0.00137   0.01864   0.01741   2.76996
   D55        0.71828  -0.00002  -0.00119   0.01041   0.00920   0.72749
   D56       -2.12167   0.00013  -0.00363   0.03092   0.02758  -2.09409
   D57       -0.06769  -0.00013  -0.00307   0.02808   0.02477  -0.04292
   D58        2.02211   0.00031  -0.00327   0.04104   0.03773   2.05984
   D59       -2.91387   0.00064  -0.00399  -0.19078  -0.19487  -3.10874
   D60        1.32960   0.00058  -0.00620  -0.10257  -0.10872   1.22088
   D61       -1.29485   0.00030  -0.00725  -0.16468  -0.17188  -1.46673
   D62        0.49901   0.00010   0.00022  -0.03864  -0.03840   0.46061
   D63        2.60370   0.00022  -0.00004  -0.03759  -0.03767   2.56602
   D64       -1.50023   0.00003   0.00016  -0.04144  -0.04127  -1.54150
   D65       -2.68414  -0.00026   0.00048  -0.04329  -0.04279  -2.72694
   D66       -0.57946  -0.00015   0.00021  -0.04224  -0.04207  -0.62153
   D67        1.59980  -0.00033   0.00041  -0.04609  -0.04566   1.55414
   D68       -3.08624   0.00035  -0.00065   0.00688   0.00622  -3.08002
   D69        0.01192  -0.00001  -0.00038   0.00224   0.00187   0.01379
   D70        3.04811   0.00003   0.00006   0.02047   0.02048   3.06859
   D71        1.09505   0.00006   0.00016   0.02997   0.03017   1.12522
   D72       -0.78974   0.00017   0.00037   0.03693   0.03729  -0.75246
   D73        0.76143   0.00001   0.00034   0.02127   0.02154   0.78297
   D74       -1.19162   0.00003   0.00044   0.03077   0.03122  -1.16040
   D75       -3.07642   0.00015   0.00064   0.03773   0.03835  -3.03807
   D76       -1.26208   0.00003   0.00014   0.01909   0.01920  -1.24288
   D77        3.06805   0.00006   0.00024   0.02859   0.02889   3.09694
   D78        1.18325   0.00017   0.00044   0.03555   0.03601   1.21927
   D79       -2.87677  -0.00046   0.00093   0.00130   0.00226  -2.87451
   D80       -0.82020  -0.00032   0.00097   0.00197   0.00292  -0.81728
   D81        1.29447  -0.00035   0.00084   0.00012   0.00097   1.29544
   D82       -0.73606   0.00021   0.00059   0.00840   0.00906  -0.72701
   D83        1.32051   0.00035   0.00063   0.00907   0.00972   1.33023
   D84       -2.84801   0.00032   0.00050   0.00722   0.00777  -2.84024
   D85        1.26215  -0.00004   0.00075   0.00932   0.01010   1.27224
   D86       -2.96446   0.00009   0.00079   0.01000   0.01076  -2.95370
   D87       -0.84980   0.00006   0.00066   0.00814   0.00881  -0.84099
   D88       -0.46510  -0.00030  -0.00115  -0.04188  -0.04301  -0.50811
   D89       -2.59513  -0.00031  -0.00131  -0.04145  -0.04273  -2.63786
   D90        1.63195  -0.00034  -0.00132  -0.04097  -0.04232   1.58963
   D91        1.49964   0.00008  -0.00137  -0.04327  -0.04462   1.45502
   D92       -0.63040   0.00007  -0.00153  -0.04283  -0.04434  -0.67473
   D93       -2.68650   0.00004  -0.00155  -0.04235  -0.04393  -2.73043
   D94       -2.75043  -0.00009  -0.00115  -0.06718  -0.06830  -2.81873
   D95        1.40272  -0.00010  -0.00131  -0.06674  -0.06801   1.33470
   D96       -0.65338  -0.00013  -0.00133  -0.06627  -0.06761  -0.72099
   D97        0.59305   0.00024  -0.00530   0.11723   0.11192   0.70497
   D98        2.63324   0.00023  -0.00305   0.02471   0.02165   2.65488
   D99       -1.01402   0.00049  -0.00208   0.08691   0.08476  -0.92926
   D100       2.83302   0.00016  -0.00524   0.13599   0.13077   2.96379
   D101      -1.40998   0.00015  -0.00299   0.04347   0.04049  -1.36948
   D102       1.22595   0.00041  -0.00202   0.10567   0.10361   1.32956
   D103      -1.37079  -0.00003  -0.00503   0.11472   0.10974  -1.26104
   D104       0.66940  -0.00004  -0.00278   0.02220   0.01947   0.68887
   D105      -2.97786   0.00022  -0.00181   0.08440   0.08258  -2.89528
   D106       0.00646   0.00037   0.00150   0.04620   0.04767   0.05413
   D107      -2.12127   0.00028   0.00170   0.05155   0.05325  -2.06802
   D108       2.07594   0.00030   0.00171   0.05227   0.05393   2.12987
   D109       2.07756   0.00028   0.00166   0.04631   0.04792   2.12548
   D110      -0.05017   0.00018   0.00186   0.05165   0.05350   0.00333
   D111      -2.13614   0.00020   0.00187   0.05237   0.05417  -2.08197
   D112      -2.05804   0.00024   0.00170   0.04697   0.04870  -2.00933
   D113       2.09742   0.00014   0.00190   0.05232   0.05428   2.15170
   D114       0.01144   0.00017   0.00191   0.05304   0.05496   0.06640
   D115       0.43426  -0.00016  -0.00126  -0.03266  -0.03395   0.40031
   D116      -1.60358  -0.00028  -0.00128  -0.03086  -0.03213  -1.63571
   D117       2.54308  -0.00018  -0.00119  -0.03186  -0.03308   2.51000
   D118       2.56269  -0.00008  -0.00140  -0.03736  -0.03882   2.52387
   D119       0.52485  -0.00020  -0.00142  -0.03556  -0.03700   0.48785
   D120      -1.61168  -0.00010  -0.00133  -0.03657  -0.03794  -1.64962
   D121      -1.63103  -0.00010  -0.00139  -0.03754  -0.03894  -1.66997
   D122       2.61431  -0.00022  -0.00142  -0.03574  -0.03712   2.57719
   D123       0.47778  -0.00012  -0.00133  -0.03675  -0.03806   0.43972
   D124       1.96382   0.00077  -0.00173  -0.07548  -0.07596   1.88785
   D125      -0.57965   0.00126   0.00325   0.11024   0.11199  -0.46766
   D126      -1.52526  -0.00095  -0.00015  -0.05964  -0.05844  -1.58370
   D127       2.21445  -0.00047   0.00483   0.12608   0.12952   2.34397
   D128       0.27677  -0.00029  -0.00099  -0.04964  -0.04910   0.22767
   D129      -2.26670   0.00019   0.00399   0.13609   0.13885  -2.12785
   D130      -2.40224   0.00021   0.00124   0.04987   0.05084  -2.35140
   D131      -1.50559   0.00074   0.01016   0.39428   0.40474  -1.10085
   D132       2.49142   0.00097   0.01091   0.44931   0.45991   2.95133
         Item               Value     Threshold  Converged?
 Maximum Force            0.006510     0.000450     NO 
 RMS     Force            0.000701     0.000300     NO 
 Maximum Displacement     1.657990     0.001800     NO 
 RMS     Displacement     0.369846     0.001200     NO 
 Predicted change in Energy=-2.863892D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 02:28:52 2022, MaxMem=  1073741824 cpu:         5.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.112448   -1.018968   -0.540091
      2          6           0        3.541212   -0.743398   -0.161150
      3          6           0        4.410164   -0.146905   -1.305759
      4          6           0        4.971531    1.162109   -0.736587
      5          6           0        4.910381    0.978128    0.766313
      6          7           0        3.618661    0.239173    0.954779
      7          8           0        1.863108   -2.015825   -1.335341
      8          8           0        1.197441   -0.330207   -0.130056
      9          1           0        5.982582    1.351629   -1.073970
     10          1           0        4.353390    2.003869   -1.030579
     11          1           0        5.201131   -0.849526   -1.538029
     12          1           0        3.831632    0.018143   -2.206700
     13          1           0        4.877129    1.894128    1.340136
     14          1           0        5.706310    0.346679    1.140295
     15          1           0        3.973243   -1.670803    0.199197
     16          1           0        2.625513   -2.540953   -1.592836
     17          6           0       -2.184427    1.902330    0.368494
     18          6           0       -3.176464    0.926659   -0.190174
     19          8           0       -1.025424    1.573513    0.550622
     20          8           0       -2.645830    3.102365    0.580086
     21          1           0       -1.947587    3.691968    0.885966
     22          7           0       -2.745049   -0.441081    0.146773
     23          6           0       -3.849608   -1.296950   -0.363525
     24          1           0       -2.781031   -0.524705    1.157083
     25          6           0       -5.121609   -0.418288   -0.279589
     26          1           0       -3.899894   -2.191303    0.242918
     27          1           0       -3.626516   -1.588071   -1.382818
     28          6           0       -4.641117    0.958689    0.217704
     29          1           0       -5.863143   -0.846756    0.384359
     30          1           0       -5.572095   -0.327649   -1.262264
     31          1           0       -4.720140    1.040484    1.299306
     32          1           0       -5.182484    1.783379   -0.229088
     33          1           0       -3.095931    1.037263   -1.271696
     34         29           0       -0.770919   -0.687784   -0.123895
     35         17           0       -0.588057   -2.300838    1.445952
     36          8           0       -0.877701    0.006554   -2.064758
     37          8           0        1.920682    2.411785    0.900641
     38          1           0       -1.025641   -0.610259   -2.783056
     39          1           0       -0.230426    0.643073   -2.370953
     40          1           0        2.027759    3.068097    1.587552
     41          1           0        0.972957    2.282792    0.798012
     42          1           0        2.837742    0.927274    0.951788
     43          1           0        3.581044   -0.230709    1.853347
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.503630   0.000000
     3  C    2.574148   1.555960   0.000000
     4  C    3.601398   2.451101   1.533821   0.000000
     5  C    3.677433   2.387146   2.410270   1.515354   0.000000
     6  N    2.467029   1.488873   2.426018   2.354313   1.500038
     7  O    1.299353   2.411188   3.159309   4.485540   4.760943
     8  O    1.216454   2.380117   3.425999   4.103492   4.037467
     9  H    4.569759   3.344049   2.184452   1.082575   2.162351
    10  H    3.794726   2.993829   2.169049   1.084937   2.142710
    11  H    3.250315   2.159256   1.083169   2.177545   2.955478
    12  H    2.609364   2.201945   1.083344   2.183864   3.305160
    13  H    4.434507   3.315883   3.374113   2.203984   1.081404
    14  H    4.195776   2.751305   2.811904   2.174285   1.082633
    15  H    2.105705   1.084703   2.185877   3.146055   2.866476
    16  H    1.920402   2.473749   2.999809   4.466501   4.813537
    17  C    5.274718   6.329561   7.105710   7.278521   7.165801
    18  C    5.646282   6.922219   7.742997   8.169690   8.143377
    19  O    4.213889   5.169997   5.995966   6.147328   5.969488
    20  O    6.393856   7.322487   7.993824   7.970095   7.851330
    21  H    6.380474   7.134132   7.743488   7.543677   7.376379
    22  N    4.939738   6.301055   7.307083   7.930709   7.810479
    23  C    5.971145   7.414284   8.392511   9.165078   9.120851
    24  H    5.202964   6.461913   7.610624   8.156810   7.846593
    25  C    7.263626   8.669729   9.590692  10.226338  10.182569
    26  H    6.175413   7.591427   8.696840   9.534516   9.377643
    27  H    5.828360   7.319991   8.165239   9.050278   9.169665
    28  C    7.077854   8.366071   9.244942   9.662042   9.567260
    29  H    8.030836   9.420731  10.434900  11.076201  10.933660
    30  H    7.749301   9.188997   9.983990  10.661321  10.756509
    31  H    7.369463   8.577010   9.568631   9.903946   9.645460
    32  H    7.820864   9.082516   9.843988  10.185655  10.173749
    33  H    5.647171   6.961015   7.599004   8.086153   8.261840
    34  Cu   2.932015   4.312651   5.341627   6.064094   5.987061
    35  Cl   3.588912   4.696729   6.098652   6.903949   6.437884
    36  O    3.509601   4.869594   5.344263   6.108426   6.516196
    37  O    3.725930   3.702527   4.196739   3.681018   3.318391
    38  H    3.878857   5.267661   5.651997   6.579924   7.096291
    39  H    3.406390   4.585933   4.826362   5.477308   6.031798
    40  H    4.608486   4.458250   4.937949   4.207162   3.654027
    41  H    3.740398   4.083350   4.705706   4.427135   4.148067
    42  H    2.557267   2.127121   2.953454   2.731083   2.081542
    43  H    2.916620   2.079095   3.267172   3.252869   2.100016
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.662190   0.000000
     8  O    2.713553   2.176496   0.000000
     9  H    3.307794   5.327113   5.159179   0.000000
    10  H    2.756016   4.738388   4.027266   1.755439   0.000000
    11  H    3.146993   3.541713   4.275700   2.381408   3.019608
    12  H    3.176344   2.961652   3.372353   2.772698   2.366136
    13  H    2.114502   5.615180   4.544144   2.710026   2.430357
    14  H    2.098631   5.145911   4.733061   2.447288   3.047846
    15  H    2.084380   2.631828   3.100110   3.846231   3.893594
    16  H    3.899460   0.960898   3.011065   5.166365   4.894598
    17  C    6.065118   5.885366   4.082867   8.311679   6.686611
    18  C    6.925120   5.947009   4.551304   9.211397   7.652802
    19  O    4.848849   4.978336   3.004763   7.197269   5.622904
    20  O    6.897979   7.084861   5.201690   8.958263   7.265674
    21  H    6.550546   7.213495   5.205900   8.497419   6.798908
    22  N    6.450769   5.090343   3.953751   8.993084   7.599459
    23  C    7.737742   5.839207   5.144104  10.207432   8.867330
    24  H    6.448294   5.477558   4.186023   9.235753   7.879055
    25  C    8.851454   7.242445   6.321433  11.272387   9.808488
    26  H    7.933640   5.977783   5.439266  10.580638   9.345478
    27  H    7.829162   5.506469   5.140252  10.053457   8.758140
    28  C    8.323756   7.318786   5.989236  10.709146   9.140666
    29  H    9.560818   8.001191   7.098119  12.135932  10.700732
    30  H    9.471355   7.624797   6.863564  11.677585  10.198280
    31  H    8.384295   7.721499   6.240163  10.967110   9.417294
    32  H    9.013671   8.080725   6.721644  11.205308   9.572038
    33  H    7.118980   5.823870   4.648263   9.086106   7.515640
    34  Cu   4.614239   3.188949   2.000585   7.118401   5.858807
    35  Cl   4.938561   3.718203   3.091147   7.928671   7.005827
    36  O    5.421161   3.483404   2.857043   7.060763   5.694129
    37  O    2.757954   4.960511   3.017273   4.639187   3.132743
    38  H    6.021833   3.523686   3.472597   7.475638   6.232079
    39  H    5.102852   3.539084   2.829787   6.386367   4.965857
    40  H    3.306688   5.866573   3.897188   5.066615   3.660021
    41  H    3.346745   4.880745   2.781989   5.428418   3.853424
    42  H    1.040829   3.852623   2.332859   3.764810   2.717725
    43  H    1.014706   4.038028   3.102475   4.103701   3.729194
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.753710   0.000000
    13  H    3.989543   4.146376   0.000000
    14  H    2.976497   3.850290   1.766940   0.000000
    15  H    2.280385   2.942947   3.850648   2.821244   0.000000
    16  H    3.081839   2.894913   5.774257   5.029884   2.405186
    17  C    8.108884   6.809901   7.128095   8.079571   7.121295
    18  C    8.669236   7.348822   8.254588   9.000567   7.616872
    19  O    7.000255   5.797671   5.963746   6.867975   5.969570
    20  O    9.037624   7.696500   7.657182   8.812825   8.169476
    21  H    8.809375   7.514050   7.072147   8.356901   8.017930
    22  N    8.133090   7.000175   8.060702   8.545942   6.830111
    23  C    9.137588   8.008009   9.446766   9.812164   7.851970
    24  H    8.431135   7.438886   8.033161   8.531972   6.917464
    25  C   10.408102   9.168683  10.389685  10.947378   9.193170
    26  H    9.370207   8.405877   9.743243   9.976262   7.890445
    27  H    8.859847   7.673505   9.583954   9.859564   7.763115
    28  C   10.159827   8.862834   9.629741  10.406487   9.006763
    29  H   11.230038  10.072254  11.125620  11.655384   9.872580
    30  H   10.789383   9.457357  10.995229  11.551166   9.749534
    31  H   10.490673   9.298928   9.635245  10.450718   9.172580
    32  H   10.791894   9.395812  10.181874  11.068205   9.795006
    33  H    8.513057   7.064273   8.433598   9.152816   7.711703
    34  Cu   6.139325   5.100969   6.380447   6.680029   4.855697
    35  Cl   6.672716   6.184917   6.890370   6.835337   4.770409
    36  O    6.161373   4.711486   6.947972   7.330570   5.609874
    37  O    5.229208   4.363121   3.033432   4.318922   4.623047
    38  H    6.354528   4.931548   7.623343   7.850323   5.916707
    39  H    5.694157   4.113129   6.436182   6.903734   5.443393
    40  H    5.931890   5.191582   3.091655   4.597597   5.307506
    41  H    5.757252   4.725352   3.960747   5.125458   4.999121
    42  H    3.865464   3.433713   2.290136   2.932798   2.933557
    43  H    3.809074   4.075378   2.541290   2.314859   2.227981
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.835576   0.000000
    18  C    6.903241   1.499394   0.000000
    19  O    5.903608   1.218433   2.365201   0.000000
    20  O    8.022199   1.302976   2.368242   2.227997   0.000000
    21  H    8.118313   1.877944   3.211721   2.334671   0.963710
    22  N    6.023175   2.419717   1.473216   2.679327   3.571220
    23  C    6.707157   3.680227   2.329723   4.129315   4.657623
    24  H    6.392028   2.620746   2.019388   2.802226   3.675165
    25  C    8.139302   3.798989   2.366530   4.629822   4.389022
    26  H    6.787723   4.440319   3.229954   4.746694   5.450622
    27  H    6.327714   4.162885   2.819364   4.527636   5.178313
    28  C    8.266164   2.636005   1.520723   3.682673   2.950904
    29  H    8.879014   4.592459   3.270066   5.411920   5.097545
    30  H    8.497574   4.371324   2.908902   5.251018   4.870552
    31  H    8.668898   2.835318   2.148125   3.807305   3.011875
    32  H    9.029090   3.059346   2.181650   4.234754   2.971380
    33  H    6.755862   2.066253   1.090141   2.809876   2.810041
    34  Cu   4.138572   2.991511   2.897838   2.373438   4.286736
    35  Cl   4.429325   4.623412   4.448988   4.000438   5.846260
    36  O    4.357180   3.349957   3.105635   3.052441   4.439090
    37  O    5.589618   4.170689   5.419998   3.082978   4.629545
    38  H    4.298270   4.193823   3.702863   3.985256   5.264913
    39  H    4.347398   3.592828   3.676324   3.167545   4.537722
    40  H    6.475617   4.537359   5.901696   3.554002   4.781067
    41  H    5.631661   3.209098   4.475858   2.134901   3.716828
    42  H    4.306826   5.149093   6.121663   3.937336   5.910901
    43  H    4.257516   6.324184   7.153978   5.115844   7.176666
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.273692   0.000000
    23  C    5.483449   1.487605   0.000000
    24  H    4.306793   1.014403   2.012578   0.000000
    25  C    5.322324   2.414611   1.548250   2.748392   0.000000
    26  H    6.232005   2.099093   1.081744   2.205698   2.215668
    27  H    5.987069   2.105284   1.083273   2.880398   2.195635
    28  C    3.895188   2.357851   2.460126   2.557892   1.540856
    29  H    6.015248   3.153337   2.194614   3.193781   1.083645
    30  H    5.823167   3.160766   2.171229   3.698933   1.084805
    31  H    3.858531   2.724766   2.997737   2.496035   2.186801
    32  H    3.917986   3.321232   3.359026   3.607728   2.203087
    33  H    3.608553   2.078623   2.615598   2.904801   2.684451
    34  Cu   4.646137   2.007812   3.147512   2.389152   4.361808
    35  Cl   6.170545   3.130364   3.862605   2.836764   5.203324
    36  O    4.840837   2.928862   3.664089   3.779571   4.623643
    37  O    4.074627   5.520525   6.974889   5.549309   7.680893
    38  H    5.728949   3.401306   3.781595   4.314325   4.804285
    39  H    4.780369   3.719901   4.570770   4.507363   5.424386
    40  H    4.084705   6.096709   7.576528   6.018138   8.170346
    41  H    3.243932   4.654800   6.117259   4.701425   6.752836
    42  H    5.526956   5.804136   7.169231   5.806978   8.165666
    43  H    6.847554   6.555616   7.827259   6.406810   8.962186
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755460   0.000000
    28  C    3.236124   3.174441   0.000000
    29  H    2.383728   2.945330   2.186494   0.000000
    30  H    2.921478   2.321309   2.170643   1.750871   0.000000
    31  H    3.497600   3.911407   1.087564   2.388568   3.026426
    32  H    4.203085   3.888291   1.082966   2.785180   2.382370
    33  H    3.655687   2.680718   2.147577   3.734905   2.827448
    34  Cu   3.490789   3.248052   4.219715   5.119994   4.947410
    35  Cl   3.525274   4.212150   5.344193   5.573856   6.005709
    36  O    4.391992   3.250208   4.503276   5.619693   4.774204
    37  O    7.449841   7.210024   6.755375   8.454145   8.265855
    38  H    4.462908   3.111484   4.953567   5.787044   4.802387
    39  H    5.322688   4.181847   5.123959   6.445063   5.541202
    40  H    8.037811   7.904039   7.127411   8.890449   8.798314
    41  H    6.638549   6.394900   5.797226   7.529771   7.341447
    42  H    7.458134   7.318742   7.514865   8.898009   8.786479
    43  H    7.899484   8.016490   8.467227   9.577584   9.669353
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.761148   0.000000
    33  H    3.041071   2.448964   0.000000
    34  Cu   4.539686   5.057629   3.114308   0.000000
    35  Cl   5.316018   6.371448   4.981763   2.258274   0.000000
    36  O    5.210592   5.005791   2.571352   2.064088   4.211062
    37  O    6.792637   7.219844   5.636910   4.231042   5.366559
    38  H    5.748039   5.434298   3.047070   2.672458   4.575373
    39  H    5.812595   5.514595   3.094328   2.666943   4.833557
    40  H    7.051840   7.545746   6.209008   4.986812   5.973944
    41  H    5.848588   6.260495   4.731900   3.565857   4.885310
    42  H    7.566715   8.151774   6.337543   4.097309   4.732970
    43  H    8.416208   9.229979   7.480350   4.801873   4.672559
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.733886   0.000000
    38  H    0.958277   5.602070   0.000000
    39  H    0.958059   4.296386   1.540466   0.000000
    40  H    5.581587   0.956063   6.477327   5.162354   0.000000
    41  H    4.098981   0.961953   5.018782   3.765520   1.533847
    42  H    4.873582   1.745678   5.589167   4.531560   2.375583
    43  H    5.940392   3.263009   6.546894   5.756345   3.655881
                   41         42         43
    41  H    0.000000
    42  H    2.310520   0.000000
    43  H    3.772736   1.645062   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 7.31D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.169616   -1.079205    0.334343
      2          6           0       -3.589896   -0.749053   -0.032680
      3          6           0       -4.484206   -0.319284    1.165869
      4          6           0       -5.033830    1.058739    0.776543
      5          6           0       -4.939535    1.090218   -0.735547
      6          7           0       -3.643477    0.382422   -0.998929
      7          8           0       -1.937128   -2.179635    0.984975
      8          8           0       -1.246293   -0.341369    0.046539
      9          1           0       -6.052182    1.200822    1.115276
     10          1           0       -4.422880    1.848618    1.200713
     11          1           0       -5.279602   -1.045861    1.278497
     12          1           0       -3.925729   -0.285458    2.093551
     13          1           0       -4.894311    2.078431   -1.172381
     14          1           0       -5.726618    0.520321   -1.212845
     15          1           0       -4.013264   -1.614724   -0.530629
     16          1           0       -2.704646   -2.734179    1.148436
     17          6           0        2.144176    1.931105   -0.055367
     18          6           0        3.124367    0.883477    0.380389
     19          8           0        0.989683    1.634366   -0.307697
     20          8           0        2.609291    3.147903   -0.083985
     21          1           0        1.917534    3.776719   -0.318077
     22          7           0        2.701404   -0.421382   -0.157023
     23          6           0        3.795071   -1.343822    0.250367
     24          1           0        2.759640   -0.360560   -1.167924
     25          6           0        5.068004   -0.465265    0.320080
     26          1           0        3.859290   -2.142958   -0.475875
     27          1           0        3.549830   -1.776399    1.212767
     28          6           0        4.597608    0.969609    0.013319
     29          1           0        5.824246   -0.796765   -0.381697
     30          1           0        5.496720   -0.516403    1.315263
     31          1           0        4.700328    1.204202   -1.043663
     32          1           0        5.128456    1.721049    0.584593
     33          1           0        3.020006    0.839342    1.464625
     34         29           0        0.721973   -0.699245    0.032596
     35         17           0        0.574770   -2.072192   -1.754342
     36          8           0        0.785593   -0.288253    2.054352
     37          8           0       -1.948595    2.521095   -0.599223
     38          1           0        0.918135   -1.001310    2.680673
     39          1           0        0.131306    0.299830    2.433751
     40          1           0       -2.041001    3.268686   -1.187972
     41          1           0       -1.003266    2.376500   -0.495298
     42          1           0       -2.863287    1.061192   -0.881031
     43          1           0       -3.585796    0.045017   -1.954156
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4754078      0.1566184      0.1361037
 Leave Link  202 at Fri Jul  8 02:28:53 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2528.3437818945 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3098
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.55D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     219
 GePol: Fraction of low-weight points (<1% of avg)   =       7.07%
 GePol: Cavity surface area                          =    403.899 Ang**2
 GePol: Cavity volume                                =    432.711 Ang**3
 Leave Link  301 at Fri Jul  8 02:28:53 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.39D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.21D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   542   542   542   542 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 02:28:54 2022, MaxMem=  1073741824 cpu:        12.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 02:28:54 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999889   -0.013862   -0.000108    0.005396 Ang=  -1.70 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7533 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16025730948    
 Leave Link  401 at Fri Jul  8 02:28:59 2022, MaxMem=  1073741824 cpu:        77.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28792812.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.11D-14 for   3094.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.10D-15 for   2180   1451.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.15D-14 for   3094.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.20D-11 for   2714   2350.
 E= -3055.21434373718    
 DIIS: error= 5.06D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.21434373718     IErMin= 1 ErrMin= 5.06D-02
 ErrMax= 5.06D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D+00 BMatP= 3.26D+00
 IDIUse=3 WtCom= 4.94D-01 WtEn= 5.06D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.72D-02 MaxDP=1.30D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.31D-02    CP:  1.26D+00
 E= -3053.55559375600     Delta-E=        1.658749981180 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.39D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.21434373718     IErMin= 2 ErrMin= 4.39D-02
 ErrMax= 4.39D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 3.26D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.838D+00 0.162D+00
 Coeff:      0.838D+00 0.162D+00
 Gap=     0.410 Goal=   None    Shift=    0.000
 Gap=     0.445 Goal=   None    Shift=    0.000
 RMSDP=1.30D-01 MaxDP=2.72D+01 DE= 1.66D+00 OVMax= 4.44D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.94D-02    CP:  1.38D+00 -2.28D-01
 E= -3055.39262242011     Delta-E=       -1.837028664107 Rises=F Damp=F
 DIIS: error= 1.72D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.39262242011     IErMin= 3 ErrMin= 1.72D-02
 ErrMax= 1.72D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D+00 BMatP= 3.26D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.779D-01 0.205D+00 0.717D+00
 Coeff:      0.779D-01 0.205D+00 0.717D+00
 Gap=     0.337 Goal=   None    Shift=    0.000
 Gap=     0.265 Goal=   None    Shift=    0.000
 RMSDP=3.74D-02 MaxDP=8.71D+00 DE=-1.84D+00 OVMax= 1.14D-01

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  8.12D-03    CP:  1.03D+00  1.21D-02  3.37D-01
 E= -3055.56312397930     Delta-E=       -0.170501559192 Rises=F Damp=F
 DIIS: error= 2.66D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.56312397930     IErMin= 4 ErrMin= 2.66D-03
 ErrMax= 2.66D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-02 BMatP= 1.68D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.318D-02 0.209D-01 0.147D+00 0.836D+00
 Coeff:     -0.318D-02 0.209D-01 0.147D+00 0.836D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.277 Goal=   None    Shift=    0.000
 RMSDP=4.14D-03 MaxDP=1.00D+00 DE=-1.71D-01 OVMax= 1.89D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.96D-03    CP:  9.91D-01  6.58D-03  2.86D-01  9.92D-01
 E= -3055.56834437560     Delta-E=       -0.005220396298 Rises=F Damp=F
 DIIS: error= 1.63D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.56834437560     IErMin= 5 ErrMin= 1.63D-03
 ErrMax= 1.63D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-02 BMatP= 4.37D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.364D-02-0.618D-02 0.337D-01 0.366D+00 0.610D+00
 Coeff:     -0.364D-02-0.618D-02 0.337D-01 0.366D+00 0.610D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.34D-03 MaxDP=3.20D-01 DE=-5.22D-03 OVMax= 1.56D-02

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  5.32D-04    CP:  1.00D+00  6.71D-03  2.97D-01  9.84D-01  8.56D-01
 E= -3055.57095150729     Delta-E=       -0.002607131690 Rises=F Damp=F
 DIIS: error= 6.13D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57095150729     IErMin= 6 ErrMin= 6.13D-04
 ErrMax= 6.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-03 BMatP= 1.33D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.136D-02-0.384D-02 0.192D-01 0.255D-01 0.189D+00 0.772D+00
 Coeff:     -0.136D-02-0.384D-02 0.192D-01 0.255D-01 0.189D+00 0.772D+00
 Gap=     0.336 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.56D-03 MaxDP=3.16D-01 DE=-2.61D-03 OVMax= 7.34D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.41D-04    CP:  1.02D+00 -6.77D-03  3.27D-01  9.57D-01  8.34D-01
                    CP:  1.32D+00
 E= -3055.57141562769     Delta-E=       -0.000464120408 Rises=F Damp=F
 DIIS: error= 2.47D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57141562769     IErMin= 7 ErrMin= 2.47D-04
 ErrMax= 2.47D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.06D-04 BMatP= 2.34D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.332D-04-0.822D-03 0.596D-02-0.720D-01-0.581D-01 0.235D+00
 Coeff-Com:  0.889D+00
 Coeff:      0.332D-04-0.822D-03 0.596D-02-0.720D-01-0.581D-01 0.235D+00
 Coeff:      0.889D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=7.74D-04 MaxDP=1.73D-01 DE=-4.64D-04 OVMax= 7.16D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  2.03D-04    CP:  1.02D+00 -1.33D-02  3.43D-01  9.34D-01  8.20D-01
                    CP:  1.55D+00  1.80D+00
 E= -3055.57157903543     Delta-E=       -0.000163407738 Rises=F Damp=F
 DIIS: error= 1.53D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57157903543     IErMin= 8 ErrMin= 1.53D-04
 ErrMax= 1.53D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.16D-05 BMatP= 4.06D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.195D-03 0.230D-03-0.722D-03-0.240D-01-0.484D-01-0.108D+00
 Coeff-Com:  0.322D+00 0.859D+00
 Coeff:      0.195D-03 0.230D-03-0.722D-03-0.240D-01-0.484D-01-0.108D+00
 Coeff:      0.322D+00 0.859D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.11D-04 MaxDP=7.36D-02 DE=-1.63D-04 OVMax= 4.05D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.31D-05    CP:  1.02D+00 -1.48D-02  3.49D-01  9.20D-01  8.04D-01
                    CP:  1.66D+00  2.25D+00  1.77D+00
 E= -3055.57163646794     Delta-E=       -0.000057432503 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57163646794     IErMin= 9 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.62D-05 BMatP= 7.16D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.107D-03 0.250D-03-0.928D-03 0.436D-02-0.589D-02-0.963D-01
 Coeff-Com: -0.567D-01 0.333D+00 0.822D+00
 Coeff:      0.107D-03 0.250D-03-0.928D-03 0.436D-02-0.589D-02-0.963D-01
 Coeff:     -0.567D-01 0.333D+00 0.822D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.73D-04 MaxDP=4.43D-02 DE=-5.74D-05 OVMax= 2.88D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.23D-05    CP:  1.02D+00 -1.51D-02  3.52D-01  9.12D-01  7.95D-01
                    CP:  1.70D+00  2.51D+00  2.27D+00  1.57D+00
 E= -3055.57166583049     Delta-E=       -0.000029362554 Rises=F Damp=F
 DIIS: error= 1.17D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57166583049     IErMin=10 ErrMin= 1.17D-04
 ErrMax= 1.17D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.29D-05 BMatP= 2.62D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.460D-04-0.831D-04 0.618D-03 0.592D-02 0.149D-01 0.320D-01
 Coeff-Com: -0.105D+00-0.289D+00 0.169D-01 0.132D+01
 Coeff:     -0.460D-04-0.831D-04 0.618D-03 0.592D-02 0.149D-01 0.320D-01
 Coeff:     -0.105D+00-0.289D+00 0.169D-01 0.132D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.46D-04 MaxDP=3.33D-02 DE=-2.94D-05 OVMax= 4.25D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.35D-05    CP:  1.02D+00 -1.55D-02  3.55D-01  9.05D-01  7.87D-01
                    CP:  1.71D+00  2.72D+00  2.69D+00  2.05D+00  1.68D+00
 E= -3055.57169726977     Delta-E=       -0.000031439278 Rises=F Damp=F
 DIIS: error= 9.62D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57169726977     IErMin=11 ErrMin= 9.62D-05
 ErrMax= 9.62D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-06 BMatP= 1.29D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.884D-04-0.166D-03 0.425D-03-0.164D-02 0.451D-02 0.571D-01
 Coeff-Com:  0.269D-01-0.198D+00-0.457D+00 0.794D-01 0.149D+01
 Coeff:     -0.884D-04-0.166D-03 0.425D-03-0.164D-02 0.451D-02 0.571D-01
 Coeff:      0.269D-01-0.198D+00-0.457D+00 0.794D-01 0.149D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.81D-05 MaxDP=1.97D-02 DE=-3.14D-05 OVMax= 5.28D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  1.02D+00 -1.54D-02  3.56D-01  9.03D-01  7.84D-01
                    CP:  1.71D+00  2.80D+00  2.87D+00  2.32D+00  2.45D+00
                    CP:  2.10D+00
 E= -3055.57172853104     Delta-E=       -0.000031261274 Rises=F Damp=F
 DIIS: error= 7.49D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57172853104     IErMin=12 ErrMin= 7.49D-05
 ErrMax= 7.49D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.88D-06 BMatP= 8.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.401D-05 0.479D-04-0.956D-03-0.802D-02-0.168D-01-0.287D-02
 Coeff-Com:  0.143D+00 0.225D+00-0.264D+00-0.147D+01 0.701D+00 0.169D+01
 Coeff:      0.401D-05 0.479D-04-0.956D-03-0.802D-02-0.168D-01-0.287D-02
 Coeff:      0.143D+00 0.225D+00-0.264D+00-0.147D+01 0.701D+00 0.169D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.50D-05 MaxDP=9.92D-03 DE=-3.13D-05 OVMax= 8.70D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.22D-05    CP:  1.02D+00 -1.56D-02  3.57D-01  9.06D-01  7.87D-01
                    CP:  1.69D+00  2.83D+00  2.87D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57176293147     Delta-E=       -0.000034400425 Rises=F Damp=F
 DIIS: error= 3.44D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57176293147     IErMin=13 ErrMin= 3.44D-05
 ErrMax= 3.44D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.63D-06 BMatP= 5.88D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.364D-04 0.946D-04-0.107D-02-0.217D-02-0.102D-01-0.316D-01
 Coeff-Com:  0.641D-01 0.230D+00 0.137D+00-0.834D+00-0.532D+00 0.917D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.364D-04 0.946D-04-0.107D-02-0.217D-02-0.102D-01-0.316D-01
 Coeff:      0.641D-01 0.230D+00 0.137D+00-0.834D+00-0.532D+00 0.917D+00
 Coeff:      0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.11D-05 MaxDP=1.57D-02 DE=-3.44D-05 OVMax= 5.86D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.35D-05    CP:  1.02D+00 -1.57D-02  3.56D-01  9.10D-01  7.93D-01
                    CP:  1.68D+00  2.79D+00  2.73D+00  2.13D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.12D+00
 E= -3055.57177345746     Delta-E=       -0.000010525991 Rises=F Damp=F
 DIIS: error= 1.20D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57177345746     IErMin=14 ErrMin= 1.20D-05
 ErrMax= 1.20D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.16D-07 BMatP= 2.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.172D-04 0.246D-04-0.177D-03 0.150D-02 0.852D-03-0.113D-01
 Coeff-Com: -0.153D-01 0.230D-01 0.133D+00 0.789D-01-0.424D+00-0.109D+00
 Coeff-Com:  0.473D+00 0.849D+00
 Coeff:      0.172D-04 0.246D-04-0.177D-03 0.150D-02 0.852D-03-0.113D-01
 Coeff:     -0.153D-01 0.230D-01 0.133D+00 0.789D-01-0.424D+00-0.109D+00
 Coeff:      0.473D+00 0.849D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.04D-05 MaxDP=8.47D-03 DE=-1.05D-05 OVMax= 1.87D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  6.89D-06    CP:  1.02D+00 -1.57D-02  3.56D-01  9.12D-01  7.96D-01
                    CP:  1.68D+00  2.77D+00  2.67D+00  2.04D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.44D+00  1.40D+00
 E= -3055.57177453644     Delta-E=       -0.000001078985 Rises=F Damp=F
 DIIS: error= 2.92D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57177453644     IErMin=15 ErrMin= 2.92D-06
 ErrMax= 2.92D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.35D-08 BMatP= 5.16D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.344D-05-0.109D-04 0.274D-03 0.525D-03 0.203D-02 0.434D-02
 Coeff-Com: -0.153D-01-0.437D-01-0.128D-01 0.183D+00 0.644D-01-0.221D+00
 Coeff-Com: -0.158D+00 0.141D+00 0.106D+01
 Coeff:     -0.344D-05-0.109D-04 0.274D-03 0.525D-03 0.203D-02 0.434D-02
 Coeff:     -0.153D-01-0.437D-01-0.128D-01 0.183D+00 0.644D-01-0.221D+00
 Coeff:     -0.158D+00 0.141D+00 0.106D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.08D-05 MaxDP=3.29D-03 DE=-1.08D-06 OVMax= 5.10D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  1.02D+00 -1.58D-02  3.56D-01  9.12D-01  7.97D-01
                    CP:  1.69D+00  2.77D+00  2.66D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.53D+00  1.66D+00
 E= -3055.57177462770     Delta-E=       -0.000000091252 Rises=F Damp=F
 DIIS: error= 1.93D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57177462770     IErMin=16 ErrMin= 1.93D-06
 ErrMax= 1.93D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.49D-09 BMatP= 7.35D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.231D-05-0.507D-05 0.830D-04-0.221D-04 0.387D-03 0.185D-02
 Coeff-Com: -0.256D-02-0.121D-01-0.144D-01 0.368D-01 0.527D-01-0.443D-01
 Coeff-Com: -0.788D-01-0.437D-01 0.233D+00 0.871D+00
 Coeff:     -0.231D-05-0.507D-05 0.830D-04-0.221D-04 0.387D-03 0.185D-02
 Coeff:     -0.256D-02-0.121D-01-0.144D-01 0.368D-01 0.527D-01-0.443D-01
 Coeff:     -0.788D-01-0.437D-01 0.233D+00 0.871D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.22D-06 MaxDP=5.00D-04 DE=-9.13D-08 OVMax= 7.95D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  8.27D-07    CP:  1.02D+00 -1.58D-02  3.56D-01  9.12D-01  7.97D-01
                    CP:  1.69D+00  2.77D+00  2.66D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.54D+00  1.75D+00
                    CP:  1.16D+00
 E= -3055.57177463550     Delta-E=       -0.000000007801 Rises=F Damp=F
 DIIS: error= 1.60D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57177463550     IErMin=17 ErrMin= 1.60D-06
 ErrMax= 1.60D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.88D-09 BMatP= 9.49D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.610D-07 0.884D-06-0.288D-04-0.133D-03-0.299D-03-0.200D-03
 Coeff-Com:  0.232D-02 0.472D-02-0.178D-02-0.233D-01 0.218D-02 0.284D-01
 Coeff-Com:  0.703D-02-0.372D-01-0.133D+00 0.293D+00 0.858D+00
 Coeff:      0.610D-07 0.884D-06-0.288D-04-0.133D-03-0.299D-03-0.200D-03
 Coeff:      0.232D-02 0.472D-02-0.178D-02-0.233D-01 0.218D-02 0.284D-01
 Coeff:      0.703D-02-0.372D-01-0.133D+00 0.293D+00 0.858D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.46D-07 MaxDP=2.29D-04 DE=-7.80D-09 OVMax= 3.77D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.26D-07    CP:  1.02D+00 -1.58D-02  3.56D-01  9.12D-01  7.97D-01
                    CP:  1.69D+00  2.77D+00  2.66D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.53D+00  1.75D+00
                    CP:  1.21D+00  1.21D+00
 E= -3055.57177463957     Delta-E=       -0.000000004070 Rises=F Damp=F
 DIIS: error= 1.40D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57177463957     IErMin=18 ErrMin= 1.40D-06
 ErrMax= 1.40D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.63D-09 BMatP= 3.88D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-06 0.805D-06-0.222D-04 0.466D-04-0.369D-04-0.483D-03
 Coeff-Com:  0.474D-03 0.312D-02 0.464D-02-0.824D-02-0.157D-01 0.104D-01
 Coeff-Com:  0.210D-01 0.147D-01-0.593D-01-0.301D+00-0.146D-01 0.135D+01
 Coeff:      0.348D-06 0.805D-06-0.222D-04 0.466D-04-0.369D-04-0.483D-03
 Coeff:      0.474D-03 0.312D-02 0.464D-02-0.824D-02-0.157D-01 0.104D-01
 Coeff:      0.210D-01 0.147D-01-0.593D-01-0.301D+00-0.146D-01 0.135D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=3.74D-04 DE=-4.07D-09 OVMax= 5.81D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.96D-07    CP:  1.02D+00 -1.58D-02  3.56D-01  9.12D-01  7.97D-01
                    CP:  1.69D+00  2.77D+00  2.67D+00  2.02D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.50D+00  1.53D+00  1.73D+00
                    CP:  1.26D+00  1.53D+00  1.71D+00
 E= -3055.57177464349     Delta-E=       -0.000000003924 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57177464349     IErMin=19 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.94D-10 BMatP= 1.63D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.292D-07-0.459D-06 0.149D-04 0.440D-04 0.111D-03 0.640D-05
 Coeff-Com: -0.953D-03-0.176D-02 0.548D-03 0.867D-02 0.379D-03-0.112D-01
 Coeff-Com: -0.293D-02 0.125D-01 0.509D-01-0.113D+00-0.324D+00 0.357D-01
 Coeff-Com:  0.134D+01
 Coeff:      0.292D-07-0.459D-06 0.149D-04 0.440D-04 0.111D-03 0.640D-05
 Coeff:     -0.953D-03-0.176D-02 0.548D-03 0.867D-02 0.379D-03-0.112D-01
 Coeff:     -0.293D-02 0.125D-01 0.509D-01-0.113D+00-0.324D+00 0.357D-01
 Coeff:      0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.57D-07 MaxDP=2.63D-04 DE=-3.92D-09 OVMax= 5.74D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  2.08D-07    CP:  1.02D+00 -1.58D-02  3.56D-01  9.12D-01  7.97D-01
                    CP:  1.69D+00  2.77D+00  2.67D+00  2.03D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00  1.52D+00  1.70D+00
                    CP:  1.27D+00  1.81D+00  2.19D+00  1.64D+00
 E= -3055.57177464647     Delta-E=       -0.000000002980 Rises=F Damp=F
 DIIS: error= 8.49D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177464647     IErMin=20 ErrMin= 8.49D-07
 ErrMax= 8.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.57D-10 BMatP= 9.94D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.140D-06-0.424D-06 0.141D-04-0.420D-04-0.303D-05 0.222D-03
 Coeff-Com: -0.164D-03-0.145D-02-0.273D-02 0.358D-02 0.926D-02-0.538D-02
 Coeff-Com: -0.116D-01-0.106D-01 0.331D-01 0.241D+00 0.209D-01-0.110D+01
 Coeff-Com: -0.547D-01 0.187D+01
 Coeff:     -0.140D-06-0.424D-06 0.141D-04-0.420D-04-0.303D-05 0.222D-03
 Coeff:     -0.164D-03-0.145D-02-0.273D-02 0.358D-02 0.926D-02-0.538D-02
 Coeff:     -0.116D-01-0.106D-01 0.331D-01 0.241D+00 0.209D-01-0.110D+01
 Coeff:     -0.547D-01 0.187D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.03D-06 MaxDP=1.42D-04 DE=-2.98D-09 OVMax= 8.81D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57177464924     Delta-E=       -0.000000002773 Rises=F Damp=F
 DIIS: error= 4.48D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177464924     IErMin=20 ErrMin= 4.48D-07
 ErrMax= 4.48D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.97D-10 BMatP= 5.57D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.274D-07-0.766D-05-0.244D-04-0.534D-04 0.146D-04 0.524D-03
 Coeff-Com:  0.898D-03-0.253D-03-0.435D-02-0.141D-03 0.545D-02 0.116D-02
 Coeff-Com: -0.729D-02-0.247D-01 0.983D-01 0.185D+00-0.188D+00-0.792D+00
 Coeff-Com:  0.292D+00 0.143D+01
 Coeff:     -0.274D-07-0.766D-05-0.244D-04-0.534D-04 0.146D-04 0.524D-03
 Coeff:      0.898D-03-0.253D-03-0.435D-02-0.141D-03 0.545D-02 0.116D-02
 Coeff:     -0.729D-02-0.247D-01 0.983D-01 0.185D+00-0.188D+00-0.792D+00
 Coeff:      0.292D+00 0.143D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-06 MaxDP=1.97D-04 DE=-2.77D-09 OVMax= 6.89D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.17D-07    CP:  1.00D+00
 E= -3055.57177465030     Delta-E=       -0.000000001058 Rises=F Damp=F
 DIIS: error= 1.49D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177465030     IErMin=20 ErrMin= 1.49D-07
 ErrMax= 1.49D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.31D-11 BMatP= 1.97D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.389D-05 0.533D-05-0.115D-05-0.230D-04 0.126D-03 0.359D-03
 Coeff-Com:  0.516D-03-0.132D-02-0.182D-02 0.194D-02 0.241D-02 0.826D-03
 Coeff-Com: -0.115D-01-0.376D-01 0.380D-01 0.236D+00-0.179D+00-0.429D+00
 Coeff-Com:  0.361D+00 0.102D+01
 Coeff:     -0.389D-05 0.533D-05-0.115D-05-0.230D-04 0.126D-03 0.359D-03
 Coeff:      0.516D-03-0.132D-02-0.182D-02 0.194D-02 0.241D-02 0.826D-03
 Coeff:     -0.115D-01-0.376D-01 0.380D-01 0.236D+00-0.179D+00-0.429D+00
 Coeff:      0.361D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.55D-07 MaxDP=1.03D-04 DE=-1.06D-09 OVMax= 2.28D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.75D-07    CP:  1.00D+00  1.32D+00
 E= -3055.57177465049     Delta-E=       -0.000000000193 Rises=F Damp=F
 DIIS: error= 4.31D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177465049     IErMin=20 ErrMin= 4.31D-08
 ErrMax= 4.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.15D-11 BMatP= 4.31D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.620D-05 0.799D-05-0.202D-04-0.529D-04-0.261D-04 0.212D-03
 Coeff-Com:  0.336D-03-0.537D-03-0.350D-03 0.523D-03 0.169D-02 0.103D-02
 Coeff-Com: -0.340D-01-0.244D-01 0.123D+00 0.110D+00-0.212D+00-0.195D+00
 Coeff-Com:  0.343D+00 0.888D+00
 Coeff:      0.620D-05 0.799D-05-0.202D-04-0.529D-04-0.261D-04 0.212D-03
 Coeff:      0.336D-03-0.537D-03-0.350D-03 0.523D-03 0.169D-02 0.103D-02
 Coeff:     -0.340D-01-0.244D-01 0.123D+00 0.110D+00-0.212D+00-0.195D+00
 Coeff:      0.343D+00 0.888D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.25D-07 MaxDP=3.86D-05 DE=-1.93D-10 OVMax= 5.95D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  1.00D+00  1.41D+00  1.37D+00
 E= -3055.57177465052     Delta-E=       -0.000000000023 Rises=F Damp=F
 DIIS: error= 2.63D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177465052     IErMin=20 ErrMin= 2.63D-08
 ErrMax= 2.63D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.75D-12 BMatP= 1.15D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-05-0.734D-05-0.129D-04 0.112D-04-0.378D-04 0.167D-04
 Coeff-Com:  0.580D-04-0.380D-04-0.648D-04-0.389D-04 0.746D-03 0.552D-02
 Coeff-Com: -0.647D-02-0.409D-01 0.384D-01 0.863D-01-0.888D-01-0.240D+00
 Coeff-Com:  0.392D-01 0.121D+01
 Coeff:     -0.158D-05-0.734D-05-0.129D-04 0.112D-04-0.378D-04 0.167D-04
 Coeff:      0.580D-04-0.380D-04-0.648D-04-0.389D-04 0.746D-03 0.552D-02
 Coeff:     -0.647D-02-0.409D-01 0.384D-01 0.863D-01-0.888D-01-0.240D+00
 Coeff:      0.392D-01 0.121D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.64D-08 MaxDP=1.19D-05 DE=-2.27D-11 OVMax= 1.99D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.44D-08    CP:  1.00D+00  1.44D+00  1.34D+00  1.33D+00
 E= -3055.57177465062     Delta-E=       -0.000000000106 Rises=F Damp=F
 DIIS: error= 1.23D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57177465062     IErMin=20 ErrMin= 1.23D-08
 ErrMax= 1.23D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.79D-13 BMatP= 2.75D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-06-0.850D-05-0.192D-07-0.189D-04 0.638D-05 0.700D-04
 Coeff-Com: -0.984D-05-0.100D-03-0.347D-03-0.112D-03 0.999D-02 0.463D-02
 Coeff-Com: -0.402D-01-0.231D-01 0.774D-01 0.351D-01-0.157D+00-0.240D+00
 Coeff-Com:  0.319D+00 0.101D+01
 Coeff:     -0.228D-06-0.850D-05-0.192D-07-0.189D-04 0.638D-05 0.700D-04
 Coeff:     -0.984D-05-0.100D-03-0.347D-03-0.112D-03 0.999D-02 0.463D-02
 Coeff:     -0.402D-01-0.231D-01 0.774D-01 0.351D-01-0.157D+00-0.240D+00
 Coeff:      0.319D+00 0.101D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.05D-08 MaxDP=5.00D-06 DE=-1.06D-10 OVMax= 6.76D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.14D-08    CP:  1.00D+00  1.45D+00  1.36D+00  1.38D+00  9.23D-01
 E= -3055.57177465055     Delta-E=        0.000000000071 Rises=F Damp=F
 DIIS: error= 7.36D-09 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57177465062     IErMin=20 ErrMin= 7.36D-09
 ErrMax= 7.36D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.60D-13 BMatP= 7.79D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.469D-05 0.912D-05 0.106D-04-0.487D-04 0.208D-05 0.379D-04
 Coeff-Com:  0.190D-04-0.920D-04-0.297D-03 0.758D-03 0.245D-02 0.186D-02
 Coeff-Com: -0.144D-01-0.349D-02 0.273D-01 0.217D-01-0.566D-01-0.206D+00
 Coeff-Com:  0.203D+00 0.102D+01
 Coeff:      0.469D-05 0.912D-05 0.106D-04-0.487D-04 0.208D-05 0.379D-04
 Coeff:      0.190D-04-0.920D-04-0.297D-03 0.758D-03 0.245D-02 0.186D-02
 Coeff:     -0.144D-01-0.349D-02 0.273D-01 0.217D-01-0.566D-01-0.206D+00
 Coeff:      0.203D+00 0.102D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.59D-09 MaxDP=1.84D-06 DE= 7.09D-11 OVMax= 2.56D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  4.26D-09    CP:  1.00D+00  1.45D+00  1.37D+00  1.30D+00  7.70D-01
                    CP:  1.38D+00
 E= -3055.57177465054     Delta-E=        0.000000000011 Rises=F Damp=F
 DIIS: error= 5.64D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57177465062     IErMin=20 ErrMin= 5.64D-09
 ErrMax= 5.64D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.26D-14 BMatP= 1.60D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.186D-05 0.118D-04 0.116D-04-0.235D-04-0.115D-04 0.223D-04
 Coeff-Com:  0.618D-04-0.742D-05-0.182D-02-0.329D-03 0.849D-02 0.707D-03
 Coeff-Com: -0.162D-01 0.519D-03 0.365D-01 0.318D-01-0.115D+00-0.141D+00
 Coeff-Com:  0.259D+00 0.937D+00
 Coeff:     -0.186D-05 0.118D-04 0.116D-04-0.235D-04-0.115D-04 0.223D-04
 Coeff:      0.618D-04-0.742D-05-0.182D-02-0.329D-03 0.849D-02 0.707D-03
 Coeff:     -0.162D-01 0.519D-03 0.365D-01 0.318D-01-0.115D+00-0.141D+00
 Coeff:      0.259D+00 0.937D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.68D-09 MaxDP=9.80D-07 DE= 1.09D-11 OVMax= 1.42D-07

 Error on total polarization charges =  0.01371
 SCF Done:  E(UBHandHLYP) =  -3055.57177465     A.U. after   27 cycles
            NFock= 27  Conv=0.47D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044802816479D+03 PE=-1.225591196769D+04 EE= 3.627193594668D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 02:38:12 2022, MaxMem=  1073741824 cpu:      8777.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10163393D+03


 **** Warning!!: The largest beta MO coefficient is  0.10641397D+03

 Leave Link  801 at Fri Jul  8 02:38:12 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 02:38:13 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 02:38:14 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     265
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 02:50:09 2022, MaxMem=  1073741824 cpu:     11428.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.15D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.06D+01 4.03D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.83D-01 1.39D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.72D-03 4.63D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.41D-05 6.69D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.86D-07 5.34D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.35D-09 3.10D-06.
     40 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-11 4.03D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.92D-13 2.84D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 5.98D-15 5.22D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.28D-15 3.72D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.12D-15 2.81D-09.
      3 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 1.56D-15 2.53D-09.
      2 vectors produced by pass 13 Test12= 8.63D-14 1.00D-09 XBig12= 4.94D-15 4.27D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14
 Solved reduced A of dimension   938 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.49 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 03:53:09 2022, MaxMem=  1073741824 cpu:     60388.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     265
 Leave Link  701 at Fri Jul  8 03:53:28 2022, MaxMem=  1073741824 cpu:       291.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 03:53:28 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 04:01:47 2022, MaxMem=  1073741824 cpu:      7952.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.07211969D+00 2.01072075D+00 2.42368598D+00
 Polarizability= 2.38437381D+02 4.42458469D+00 2.21561733D+02
                 2.11631042D+00 4.41968238D-01 1.95477777D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000939985   -0.000932686   -0.001163556
      2        6           0.000577730    0.000194707   -0.000289643
      3        6          -0.000312506   -0.001173972    0.000130331
      4        6          -0.001562595    0.000078405    0.000362705
      5        6           0.000258518    0.000332861    0.000793520
      6        7          -0.000353018   -0.000084367    0.002696220
      7        8          -0.000622536   -0.000173688   -0.000088413
      8        8           0.000434253    0.000492151    0.001091856
      9        1           0.000243522   -0.000133198    0.000189158
     10        1          -0.000324037   -0.000005339   -0.000123156
     11        1          -0.000379685    0.000207063   -0.000224099
     12        1           0.000197839    0.000198108   -0.000065117
     13        1          -0.000523287   -0.000078653   -0.000241829
     14        1           0.000409325   -0.000365106   -0.000110206
     15        1           0.000079436    0.000204279   -0.000217037
     16        1           0.000690513    0.000305954    0.000102319
     17        6           0.002597759   -0.001885341    0.000816172
     18        6           0.000209133    0.000376697   -0.000361458
     19        8           0.000237138    0.001158888    0.000482210
     20        8          -0.000596970    0.001241797    0.000056614
     21        1           0.000001435   -0.000272427   -0.000145074
     22        7           0.000232802   -0.000238851    0.000468246
     23        6           0.000344222   -0.000121921    0.000254042
     24        1           0.000163945    0.000588676   -0.000044631
     25        6          -0.000086168    0.000169485   -0.000054614
     26        1           0.000066830   -0.000201079   -0.000239336
     27        1           0.000048407    0.000914458   -0.000101109
     28        6           0.000116436   -0.000112735   -0.000121533
     29        1           0.000177071    0.000066275    0.000267046
     30        1          -0.000258472   -0.000130570    0.000174599
     31        1          -0.000600232    0.000179232   -0.000682396
     32        1           0.000073506   -0.000045708   -0.000107775
     33        1          -0.000275831   -0.000354036    0.000135861
     34       29          -0.001083768    0.000317414   -0.000569935
     35       17          -0.000114243   -0.000147697   -0.000100046
     36        8          -0.000225130    0.000380958    0.000005202
     37        8          -0.003300910    0.000037235    0.000320549
     38        1          -0.000172939   -0.000577095    0.000142594
     39        1           0.000354643    0.000074015    0.000112587
     40        1           0.000437076    0.000240987   -0.000025901
     41        1           0.000479931   -0.000826285    0.000170782
     42        1           0.001125376   -0.000378538   -0.003389479
     43        1           0.000295493    0.000479647   -0.000306269
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003389479 RMS     0.000714250
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 04:01:48 2022, MaxMem=  1073741824 cpu:         2.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.014374748 RMS     0.001749391
 Search for a local minimum.
 Step number   8 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .17494D-02 SwitMx=.10000D-02 MixMth= 1
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.98D-04 DEPred=-2.86D-03 R= 6.93D-02
 Trust test= 6.93D-02 RLast= 1.22D+00 DXMaxT set to 1.06D-01
 ITU= -1  0 -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.01097  -0.00093  -0.00018   0.00003   0.00031
     Eigenvalues ---    0.00075   0.00119   0.00246   0.00367   0.00389
     Eigenvalues ---    0.00470   0.00530   0.00573   0.00774   0.00983
     Eigenvalues ---    0.01209   0.01300   0.01377   0.01605   0.01829
     Eigenvalues ---    0.01880   0.01947   0.01989   0.02351   0.02436
     Eigenvalues ---    0.02613   0.03073   0.03306   0.03624   0.03818
     Eigenvalues ---    0.04058   0.04091   0.04135   0.04160   0.04280
     Eigenvalues ---    0.04306   0.04347   0.04417   0.04492   0.04591
     Eigenvalues ---    0.04751   0.04996   0.05075   0.05208   0.05281
     Eigenvalues ---    0.05361   0.05387   0.05720   0.05995   0.06012
     Eigenvalues ---    0.06278   0.06542   0.06691   0.06726   0.06754
     Eigenvalues ---    0.06940   0.07094   0.07221   0.07439   0.07679
     Eigenvalues ---    0.08169   0.08985   0.09187   0.09768   0.09862
     Eigenvalues ---    0.10200   0.10425   0.10447   0.10568   0.11625
     Eigenvalues ---    0.11861   0.12658   0.15478   0.16094   0.16325
     Eigenvalues ---    0.19178   0.21159   0.21443   0.23022   0.23501
     Eigenvalues ---    0.24194   0.24569   0.25201   0.25664   0.25937
     Eigenvalues ---    0.26345   0.27505   0.28546   0.30039   0.30285
     Eigenvalues ---    0.30823   0.32042   0.32385   0.35242   0.35563
     Eigenvalues ---    0.35722   0.35907   0.36129   0.36418   0.36479
     Eigenvalues ---    0.36512   0.36700   0.36900   0.36971   0.36990
     Eigenvalues ---    0.37131   0.37296   0.37610   0.39357   0.44513
     Eigenvalues ---    0.45467   0.46378   0.49997   0.53356   0.54517
     Eigenvalues ---    0.55174   0.55360   0.56659   0.56983   0.57616
     Eigenvalues ---    0.59739   0.86882   0.90404
 Eigenvalue     1 is  -1.10D-02 should be greater than     0.000000 Eigenvector:
                          D9        D10       D61       A75       D99
   1                    0.58267   0.52656   0.21796  -0.21135  -0.20250
                         D105      D102      D124      D100       A72
   1                   -0.19306  -0.18787   0.14105   0.12053   0.11982
 Eigenvalue     2 is  -9.34D-04 should be greater than     0.000000 Eigenvector:
                          D61       D59       D60       D10       D9
   1                   -0.52070  -0.36423  -0.33436   0.19684   0.19563
                          A75      D132      D131       D4        D1
   1                    0.19022   0.16576   0.16141   0.15169   0.15050
 Eigenvalue     3 is  -1.82D-04 should be greater than     0.000000 Eigenvector:
                         D128      D126      D124      D129      D127
   1                    0.36939   0.35743   0.35485   0.32411   0.31215
                         D125       D56       D57       D58      D132
   1                    0.30957  -0.23300  -0.23199  -0.23074   0.12520
 RFO step:  Lambda=-1.10662608D-02 EMin=-1.09695612D-02
 I=     1 Eig=   -1.10D-02 Dot1=  2.53D-04
 I=     1 Stepn=  2.65D-01 RXN=   2.65D-01 EDone=F
 I=     2 Eig=   -9.34D-04 Dot1=  2.41D-05
 I=     2 Stepn=  1.33D-01 RXN=   2.96D-01 EDone=F
 I=     3 Eig=   -1.82D-04 Dot1=  1.30D-05
 I=     3 Stepn=  6.63D-02 RXN=   3.04D-01 EDone=F
 Mixed    3 eigenvectors in step.  Raw Step.Grad=  2.91D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  3.04D-01 in eigenvector direction(s).  Step.Grad=  5.39D-05.
 Quintic linear search produced a step of -0.48808.
 Iteration  1 RMS(Cart)=  0.17103627 RMS(Int)=  0.00691726
 Iteration  2 RMS(Cart)=  0.01380816 RMS(Int)=  0.00025878
 Iteration  3 RMS(Cart)=  0.00011079 RMS(Int)=  0.00024982
 Iteration  4 RMS(Cart)=  0.00000003 RMS(Int)=  0.00024982
 ITry= 1 IFail=0 DXMaxC= 8.28D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84145  -0.00278   0.00111   0.00127   0.00237   2.84382
    R2        2.45542  -0.00014  -0.00031  -0.00016  -0.00047   2.45495
    R3        2.29876   0.00020   0.00110  -0.00065   0.00045   2.29921
    R4        2.94034  -0.00158   0.00140  -0.00065   0.00078   2.94112
    R5        2.81356  -0.00143   0.00232   0.00089   0.00321   2.81677
    R6        2.04979  -0.00022  -0.00189   0.00035  -0.00154   2.04826
    R7        2.89850   0.00054  -0.00238   0.00031  -0.00206   2.89644
    R8        2.04689  -0.00037  -0.00051   0.00011  -0.00040   2.04650
    R9        2.04722  -0.00002   0.00016  -0.00053  -0.00038   2.04685
   R10        2.86360   0.00037  -0.00167  -0.00013  -0.00185   2.86176
   R11        2.04577   0.00014   0.00052   0.00013   0.00065   2.04642
   R12        2.05023   0.00022   0.00041   0.00000   0.00041   2.05064
   R13        2.83466  -0.00057  -0.00004  -0.00077  -0.00080   2.83386
   R14        2.04356  -0.00017  -0.00063  -0.00001  -0.00065   2.04291
   R15        2.04588   0.00047   0.00006   0.00067   0.00072   2.04660
   R16        1.96688   0.00037   0.00010   0.00034   0.00044   1.96732
   R17        1.91752  -0.00051  -0.00128   0.00055  -0.00073   1.91679
   R18        1.81583   0.00036   0.00034   0.00045   0.00079   1.81662
   R19        3.78056  -0.00141   0.00057   0.00015   0.00072   3.78128
   R20        2.83344   0.00206   0.00020   0.00015   0.00035   2.83379
   R21        2.30250  -0.00002   0.00043   0.00000   0.00042   2.30293
   R22        2.46227   0.00108  -0.00108  -0.00056  -0.00164   2.46063
   R23        2.78397  -0.00075   0.00070  -0.00038   0.00030   2.78428
   R24        2.87375   0.00044  -0.00076   0.00019  -0.00058   2.87317
   R25        2.06007  -0.00019  -0.00022  -0.00004  -0.00026   2.05981
   R26        1.82115  -0.00022   0.00002   0.00018   0.00020   1.82135
   R27        2.81117  -0.00071   0.00109  -0.00084   0.00025   2.81141
   R28        1.91694  -0.00010  -0.00094   0.00012  -0.00082   1.91613
   R29        3.79422  -0.00215  -0.00030  -0.00142  -0.00171   3.79250
   R30        2.92577   0.00025  -0.00009   0.00011   0.00004   2.92581
   R31        2.04420   0.00004   0.00009   0.00013   0.00022   2.04442
   R32        2.04709  -0.00014  -0.00012  -0.00085  -0.00097   2.04612
   R33        2.91180   0.00009  -0.00180  -0.00046  -0.00224   2.90955
   R34        2.04779   0.00002  -0.00013  -0.00008  -0.00021   2.04758
   R35        2.04998  -0.00006   0.00012   0.00000   0.00012   2.05011
   R36        2.05520  -0.00063  -0.00056  -0.00037  -0.00093   2.05427
   R37        2.04651  -0.00003  -0.00008  -0.00009  -0.00016   2.04635
   R38        4.26752   0.00003   0.00141  -0.00095   0.00047   4.26799
   R39        3.90056  -0.00029  -0.00143  -0.00310  -0.00452   3.89604
   R40        1.81088   0.00029  -0.00038  -0.00010  -0.00048   1.81041
   R41        1.81047   0.00025  -0.00034   0.00031  -0.00003   1.81044
   R42        1.80670   0.00020  -0.00028  -0.00003  -0.00031   1.80638
   R43        1.81783  -0.00037   0.00042   0.00077   0.00119   1.81902
   R44        3.29885   0.00080  -0.01237  -0.00045  -0.01281   3.28604
    A1        2.06825   0.00562   0.00297   0.00009   0.00325   2.07150
    A2        2.12472  -0.01258  -0.00543  -0.00161  -0.00685   2.11786
    A3        2.09018   0.00695   0.00161   0.00163   0.00343   2.09361
    A4        1.99932   0.00038  -0.02757   0.01129  -0.01640   1.98292
    A5        1.93828  -0.00487   0.00252  -0.00378  -0.00087   1.93741
    A6        1.88125   0.00253   0.01817  -0.00656   0.01170   1.89295
    A7        1.84348   0.00200  -0.00270  -0.00097  -0.00336   1.84012
    A8        1.92806  -0.00077   0.00420  -0.00046   0.00356   1.93163
    A9        1.86976   0.00065   0.00618   0.00001   0.00624   1.87600
   A10        1.83236  -0.00207  -0.00054  -0.00002  -0.00034   1.83202
   A11        1.89324   0.00027  -0.00001  -0.00092  -0.00103   1.89220
   A12        1.95190   0.00120   0.00047   0.00213   0.00255   1.95445
   A13        1.94541   0.00166   0.00031  -0.00100  -0.00069   1.94472
   A14        1.95415  -0.00056   0.00158  -0.00023   0.00123   1.95537
   A15        1.88647  -0.00044  -0.00176   0.00003  -0.00170   1.88477
   A16        1.82311   0.00158  -0.00361   0.00056  -0.00285   1.82026
   A17        1.95581  -0.00015  -0.00137  -0.00004  -0.00148   1.95433
   A18        1.93164  -0.00085   0.00223  -0.00052   0.00167   1.93332
   A19        1.94769  -0.00032  -0.00034   0.00040   0.00004   1.94773
   A20        1.91767  -0.00069   0.00106  -0.00024   0.00072   1.91839
   A21        1.88792   0.00040   0.00194  -0.00016   0.00181   1.88973
   A22        1.79176  -0.00108  -0.00273  -0.00139  -0.00401   1.78775
   A23        2.00939   0.00002   0.00014   0.00018   0.00028   2.00967
   A24        1.96464   0.00039  -0.00107   0.00124   0.00016   1.96480
   A25        1.90089   0.00036  -0.00370  -0.00002  -0.00377   1.89712
   A26        1.87796   0.00025   0.00235  -0.00014   0.00219   1.88015
   A27        1.91065   0.00002   0.00448   0.00000   0.00448   1.91514
   A28        1.85014   0.00000   0.00642   0.00182   0.00833   1.85848
   A29        1.97699  -0.00374   0.00235  -0.00049   0.00184   1.97883
   A30        1.93499   0.00111   0.00082   0.00111   0.00190   1.93689
   A31        1.89658   0.00323  -0.01214  -0.00144  -0.01358   1.88300
   A32        1.95121  -0.00052  -0.00152  -0.00185  -0.00342   1.94779
   A33        1.85550  -0.00007   0.00350   0.00069   0.00422   1.85971
   A34        2.01642  -0.00119  -0.00125  -0.00331  -0.00456   2.01186
   A35        2.26518   0.01437   0.00102   0.02962   0.03064   2.29582
   A36        2.10533   0.00208  -0.00339  -0.00153  -0.00492   2.10041
   A37        2.01033  -0.00123   0.00277   0.00106   0.00383   2.01416
   A38        2.16653  -0.00085   0.00071   0.00061   0.00131   2.16784
   A39        1.90197   0.00011  -0.00445  -0.00245  -0.00691   1.89506
   A40        2.12186   0.00019   0.00176  -0.00311  -0.00137   2.12049
   A41        1.82839   0.00022   0.00266   0.00390   0.00658   1.83497
   A42        1.81342  -0.00022   0.00171  -0.00019   0.00152   1.81495
   A43        1.87493  -0.00023  -0.00063   0.00126   0.00064   1.87557
   A44        1.91251  -0.00013  -0.00148   0.00091  -0.00057   1.91195
   A45        1.93740  -0.00038  -0.00021   0.00055   0.00034   1.93773
   A46        1.81136   0.00074   0.00224   0.00193   0.00425   1.81561
   A47        1.86914  -0.00003  -0.00147  -0.00182  -0.00331   1.86583
   A48        1.95106  -0.00178  -0.00770   0.00223  -0.00547   1.94560
   A49        1.84199  -0.00007   0.00389  -0.00045   0.00344   1.84543
   A50        2.23080   0.00079  -0.00261   0.00007  -0.00250   2.22830
   A51        1.73048   0.00031   0.00659  -0.00307   0.00352   1.73400
   A52        1.83891  -0.00021   0.00192   0.00008   0.00206   1.84097
   A53        1.89428   0.00008  -0.00095   0.00026  -0.00071   1.89357
   A54        1.90125  -0.00007  -0.00002   0.00059   0.00055   1.90180
   A55        1.98299   0.00045  -0.00038  -0.00007  -0.00046   1.98253
   A56        1.95274  -0.00039  -0.00118  -0.00050  -0.00170   1.95104
   A57        1.89114   0.00012   0.00062  -0.00029   0.00035   1.89148
   A58        1.84259  -0.00005  -0.00028  -0.00010  -0.00030   1.84229
   A59        1.95090   0.00015   0.00125   0.00021   0.00143   1.95234
   A60        1.91716  -0.00010  -0.00105   0.00001  -0.00106   1.91611
   A61        1.94872   0.00003   0.00179  -0.00008   0.00169   1.95040
   A62        1.92536  -0.00002  -0.00199  -0.00022  -0.00224   1.92312
   A63        1.87956  -0.00001   0.00018   0.00017   0.00037   1.87993
   A64        1.76700   0.00008  -0.00154   0.00108  -0.00041   1.76659
   A65        1.91592   0.00019   0.00155  -0.00105   0.00049   1.91641
   A66        1.96800   0.00001   0.00039   0.00009   0.00046   1.96847
   A67        1.94499  -0.00033  -0.00015  -0.00078  -0.00094   1.94405
   A68        1.97304   0.00016   0.00010   0.00094   0.00102   1.97406
   A69        1.89305  -0.00010  -0.00032  -0.00028  -0.00060   1.89246
   A70        2.81097  -0.00501  -0.00828  -0.01660  -0.02503   2.78594
   A71        1.62096   0.00117   0.01492  -0.00603   0.00968   1.63064
   A72        1.55868   0.00003  -0.00708   0.02379   0.01798   1.57665
   A73        1.64453   0.00081   0.00194   0.00475   0.00596   1.65049
   A74        1.60536   0.00031   0.00336  -0.00405  -0.00072   1.60464
   A75        2.68627  -0.00038  -0.03115  -0.03157  -0.06277   2.62351
   A76        2.09011  -0.00062   0.01341  -0.01240   0.00278   2.09289
   A77        2.08181  -0.00011   0.03541   0.00701   0.04416   2.12597
   A78        1.86751   0.00046   0.00522  -0.00031   0.00706   1.87457
   A79        1.85360   0.00057   0.00210   0.00020   0.00253   1.85613
   A80        2.09889   0.00024   0.00732  -0.00125   0.00630   2.10518
   A81        1.98958  -0.00117   0.01363  -0.00268   0.01114   2.00072
   A82        2.84533   0.00890  -0.04883  -0.00986  -0.05869   2.78664
    D1        1.25634   0.00036   0.10685   0.03948   0.14638   1.40271
    D2       -2.94036  -0.00040   0.08669   0.04332   0.13011  -2.81025
    D3       -0.89724  -0.00082   0.10711   0.03732   0.14424  -0.75300
    D4       -1.87593   0.00186   0.13361   0.02548   0.15917  -1.71677
    D5        0.21056   0.00110   0.11345   0.02932   0.14290   0.35345
    D6        2.25368   0.00068   0.13388   0.02331   0.15703   2.41071
    D7        0.05180   0.00062   0.02489  -0.01702   0.00780   0.05960
    D8       -3.09893  -0.00095  -0.00160  -0.00332  -0.00486  -3.10379
    D9       -2.87396  -0.00284  -0.17989   0.17276  -0.00716  -2.88113
   D10        0.27707  -0.00131  -0.15284   0.15859   0.00579   0.28285
   D11        2.16272  -0.00396  -0.05661  -0.00133  -0.05806   2.10466
   D12       -2.03894  -0.00299  -0.05654  -0.00296  -0.05956  -2.09850
   D13        0.03993  -0.00264  -0.05845  -0.00223  -0.06078  -0.02085
   D14        0.02399   0.00052  -0.04176  -0.00289  -0.04462  -0.02063
   D15        2.10552   0.00149  -0.04169  -0.00452  -0.04612   2.05940
   D16       -2.09880   0.00185  -0.04359  -0.00379  -0.04734  -2.14613
   D17       -1.99221  -0.00096  -0.04960  -0.00214  -0.05185  -2.04407
   D18        0.08931   0.00001  -0.04953  -0.00377  -0.05335   0.03596
   D19        2.16818   0.00037  -0.05143  -0.00305  -0.05457   2.11361
   D20       -2.62008   0.00083   0.06617  -0.00904   0.05704  -2.56304
   D21       -0.54198   0.00268   0.05678  -0.00990   0.04683  -0.49514
   D22        1.54225   0.00083   0.06350  -0.00856   0.05488   1.59713
   D23       -0.44278  -0.00035   0.03230   0.00193   0.03423  -0.40856
   D24        1.63532   0.00151   0.02291   0.00107   0.02402   1.65934
   D25       -2.56364  -0.00034   0.02963   0.00241   0.03206  -2.53158
   D26        1.61298   0.00007   0.03877   0.00093   0.03965   1.65263
   D27       -2.59211   0.00192   0.02937   0.00006   0.02944  -2.56267
   D28       -0.50788   0.00007   0.03609   0.00140   0.03748  -0.47040
   D29        0.39542  -0.00050   0.03568   0.00250   0.03814   0.43356
   D30        2.50671   0.00002   0.03229   0.00333   0.03561   2.54232
   D31       -1.66753  -0.00016   0.03539   0.00273   0.03808  -1.62945
   D32       -1.65082  -0.00047   0.03585   0.00411   0.03991  -1.61091
   D33        0.46047   0.00005   0.03246   0.00494   0.03738   0.49785
   D34        2.56942  -0.00013   0.03556   0.00434   0.03985   2.60926
   D35        2.51674  -0.00068   0.03679   0.00495   0.04172   2.55846
   D36       -1.65515  -0.00016   0.03340   0.00577   0.03919  -1.61596
   D37        0.45379  -0.00034   0.03650   0.00517   0.04166   0.49545
   D38       -0.66465   0.00052  -0.01525  -0.00073  -0.01601  -0.68066
   D39       -2.72735   0.00077  -0.00907   0.00011  -0.00897  -2.73632
   D40        1.34945   0.00037  -0.01451  -0.00114  -0.01565   1.33381
   D41       -2.78133  -0.00011  -0.01120  -0.00125  -0.01250  -2.79382
   D42        1.43916   0.00014  -0.00502  -0.00041  -0.00546   1.43371
   D43       -0.76722  -0.00026  -0.01047  -0.00166  -0.01213  -0.77936
   D44        1.40782   0.00005  -0.01412  -0.00115  -0.01528   1.39255
   D45       -0.65487   0.00030  -0.00794  -0.00030  -0.00824  -0.66311
   D46       -2.86126  -0.00009  -0.01339  -0.00155  -0.01491  -2.87617
   D47        0.69295  -0.00091  -0.01028  -0.00078  -0.01100   0.68195
   D48       -1.43735   0.00176  -0.01003  -0.00046  -0.01048  -1.44783
   D49        2.80336   0.00014  -0.00603   0.00067  -0.00533   2.79803
   D50        2.83068  -0.00130  -0.01335  -0.00135  -0.01467   2.81602
   D51        0.70038   0.00137  -0.01311  -0.00103  -0.01415   0.68623
   D52       -1.34209  -0.00025  -0.00910   0.00010  -0.00900  -1.35109
   D53       -1.38292  -0.00094  -0.00874  -0.00144  -0.01017  -1.39309
   D54        2.76996   0.00173  -0.00850  -0.00113  -0.00965   2.76031
   D55        0.72749   0.00011  -0.00449   0.00000  -0.00449   0.72299
   D56       -2.09409  -0.00006  -0.01346  -0.02834  -0.04186  -2.13595
   D57       -0.04292  -0.00018  -0.01209  -0.02733  -0.03936  -0.08228
   D58        2.05984   0.00090  -0.01841  -0.02990  -0.04831   2.01152
   D59       -3.10874  -0.00018   0.09511  -0.05903   0.03621  -3.07253
   D60        1.22088  -0.00040   0.05306  -0.03534   0.01797   1.23885
   D61       -1.46673  -0.00012   0.08389  -0.00533   0.07818  -1.38855
   D62        0.46061  -0.00004   0.01874  -0.00604   0.01269   0.47330
   D63        2.56602  -0.00010   0.01839  -0.01092   0.00748   2.57350
   D64       -1.54150   0.00006   0.02014  -0.00835   0.01180  -1.52970
   D65       -2.72694  -0.00016   0.02089  -0.00271   0.01817  -2.70877
   D66       -0.62153  -0.00022   0.02053  -0.00759   0.01296  -0.60857
   D67        1.55414  -0.00006   0.02229  -0.00501   0.01728   1.57142
   D68       -3.08002   0.00008  -0.00304  -0.00267  -0.00571  -3.08574
   D69        0.01379   0.00004  -0.00091   0.00073  -0.00018   0.01362
   D70        3.06859  -0.00009  -0.01000  -0.00887  -0.01885   3.04973
   D71        1.12522  -0.00031  -0.01472  -0.00849  -0.02322   1.10200
   D72       -0.75246   0.00014  -0.01820  -0.00498  -0.02318  -0.77563
   D73        0.78297  -0.00024  -0.01051  -0.00340  -0.01390   0.76907
   D74       -1.16040  -0.00047  -0.01524  -0.00302  -0.01826  -1.17866
   D75       -3.03807  -0.00002  -0.01872   0.00050  -0.01822  -3.05629
   D76       -1.24288   0.00011  -0.00937  -0.00488  -0.01424  -1.25712
   D77        3.09694  -0.00012  -0.01410  -0.00450  -0.01861   3.07833
   D78        1.21927   0.00033  -0.01758  -0.00098  -0.01857   1.20070
   D79       -2.87451   0.00043  -0.00110   0.00792   0.00682  -2.86770
   D80       -0.81728   0.00018  -0.00142   0.00715   0.00573  -0.81154
   D81        1.29544   0.00019  -0.00047   0.00611   0.00563   1.30107
   D82       -0.72701   0.00053  -0.00442   0.00226  -0.00218  -0.72918
   D83        1.33023   0.00027  -0.00474   0.00149  -0.00326   1.32697
   D84       -2.84024   0.00029  -0.00379   0.00044  -0.00336  -2.84360
   D85        1.27224   0.00009  -0.00493   0.00401  -0.00093   1.27132
   D86       -2.95370  -0.00016  -0.00525   0.00323  -0.00201  -2.95571
   D87       -0.84099  -0.00015  -0.00430   0.00219  -0.00211  -0.84310
   D88       -0.50811  -0.00002   0.02099   0.00297   0.02396  -0.48414
   D89       -2.63786  -0.00048   0.02086   0.00286   0.02372  -2.61414
   D90        1.58963  -0.00063   0.02066   0.00273   0.02340   1.61302
   D91        1.45502   0.00022   0.02178   0.00156   0.02334   1.47836
   D92       -0.67473  -0.00024   0.02164   0.00146   0.02309  -0.65164
   D93       -2.73043  -0.00039   0.02144   0.00132   0.02277  -2.70766
   D94       -2.81873   0.00113   0.03333  -0.00323   0.03009  -2.78863
   D95        1.33470   0.00067   0.03320  -0.00334   0.02985   1.36455
   D96       -0.72099   0.00052   0.03300  -0.00347   0.02953  -0.69147
   D97        0.70497  -0.00044  -0.05463   0.01790  -0.03674   0.66823
   D98        2.65488  -0.00021  -0.01057  -0.00768  -0.01814   2.63675
   D99       -0.92926  -0.00033  -0.04137  -0.04008  -0.08148  -1.01075
   D100       2.96379  -0.00063  -0.06383   0.02427  -0.03960   2.92420
   D101      -1.36948  -0.00040  -0.01976  -0.00131  -0.02099  -1.39048
   D102       1.32956  -0.00052  -0.05057  -0.03371  -0.08434   1.24522
   D103      -1.26104   0.00004  -0.05356   0.02072  -0.03288  -1.29393
   D104       0.68887   0.00027  -0.00950  -0.00486  -0.01428   0.67458
   D105      -2.89528   0.00015  -0.04031  -0.03725  -0.07763  -2.97291
   D106       0.05413   0.00002  -0.02327  -0.00203  -0.02529   0.02884
   D107      -2.06802  -0.00007  -0.02599  -0.00199  -0.02798  -2.09600
   D108       2.12987  -0.00009  -0.02632  -0.00235  -0.02865   2.10121
   D109       2.12548   0.00023  -0.02339  -0.00170  -0.02508   2.10040
   D110       0.00333   0.00014  -0.02611  -0.00165  -0.02777  -0.02443
   D111      -2.08197   0.00013  -0.02644  -0.00201  -0.02844  -2.11041
   D112      -2.00933   0.00044  -0.02377  -0.00252  -0.02630  -2.03563
   D113       2.15170   0.00035  -0.02649  -0.00248  -0.02898   2.12272
   D114       0.06640   0.00033  -0.02682  -0.00284  -0.02966   0.03674
   D115       0.40031  -0.00031   0.01657   0.00012   0.01671   0.41702
   D116      -1.63571  -0.00043   0.01568   0.00108   0.01676  -1.61896
   D117       2.51000  -0.00017   0.01615   0.00135   0.01750   2.52750
   D118       2.52387  -0.00014   0.01895   0.00027   0.01923   2.54310
   D119       0.48785  -0.00026   0.01806   0.00122   0.01928   0.50713
   D120      -1.64962   0.00000   0.01852   0.00149   0.02002  -1.62960
   D121      -1.66997  -0.00015   0.01900   0.00029   0.01929  -1.65068
   D122       2.57719  -0.00028   0.01812   0.00124   0.01934   2.59654
   D123       0.43972  -0.00001   0.01858   0.00151   0.02009   0.45981
   D124       1.88785   0.00253   0.03708   0.05265   0.08906   1.97691
   D125      -0.46766   0.00271  -0.05466   0.06053   0.00592  -0.46174
   D126      -1.58370  -0.00247   0.02852   0.03745   0.06553  -1.51817
   D127       2.34397  -0.00229  -0.06321   0.04533  -0.01761   2.32636
   D128       0.22767  -0.00014   0.02397   0.02304   0.04703   0.27470
   D129      -2.12785   0.00004  -0.06777   0.03091  -0.03611  -2.16395
   D130      -2.35140   0.00013  -0.02481   0.00382  -0.02091  -2.37231
   D131      -1.10085   0.00039  -0.19754   0.02178  -0.17585  -1.27671
   D132       2.95133   0.00053  -0.22447   0.02565  -0.19873   2.75260
         Item               Value     Threshold  Converged?
 Maximum Force            0.014375     0.000450     NO 
 RMS     Force            0.001749     0.000300     NO 
 Maximum Displacement     0.828339     0.001800     NO 
 RMS     Displacement     0.177318     0.001200     NO 
 Predicted change in Energy=-5.710445D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 04:01:48 2022, MaxMem=  1073741824 cpu:         5.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.149899   -1.083000   -0.576037
      2          6           0        3.574502   -0.747818   -0.225549
      3          6           0        4.332705    0.009105   -1.354481
      4          6           0        4.761216    1.337691   -0.721629
      5          6           0        4.823117    1.042179    0.762345
      6          7           0        3.635374    0.149061    0.963446
      7          8           0        1.919015   -2.120417   -1.323120
      8          8           0        1.224592   -0.391721   -0.193576
      9          1           0        5.717084    1.677411   -1.100605
     10          1           0        4.024604    2.110929   -0.914138
     11          1           0        5.189997   -0.583946   -1.647981
     12          1           0        3.712872    0.157393   -2.230279
     13          1           0        4.721708    1.904067    1.406982
     14          1           0        5.707713    0.481472    1.038064
     15          1           0        4.089587   -1.665965    0.032348
     16          1           0        2.694693   -2.636708   -1.559533
     17          6           0       -2.055623    1.925802    0.273943
     18          6           0       -3.084761    0.967234   -0.246404
     19          8           0       -0.910292    1.555740    0.464718
     20          8           0       -2.468671    3.148236    0.448682
     21          1           0       -1.747260    3.719265    0.735793
     22          7           0       -2.704144   -0.396708    0.160572
     23          6           0       -3.845948   -1.238591   -0.287619
     24          1           0       -2.727080   -0.419198    1.174034
     25          6           0       -5.079475   -0.302979   -0.274260
     26          1           0       -3.934920   -2.081963    0.384119
     27          1           0       -3.637304   -1.614338   -1.281427
     28          6           0       -4.546981    1.076202    0.155728
     29          1           0       -5.851145   -0.662290    0.396164
     30          1           0       -5.507481   -0.245385   -1.269467
     31          1           0       -4.623883    1.213049    1.231406
     32          1           0       -5.055666    1.898826   -0.331261
     33          1           0       -3.000110    1.020314   -1.331821
     34         29           0       -0.746441   -0.730388   -0.128781
     35         17           0       -0.570293   -2.232731    1.548375
     36          8           0       -0.898731   -0.300035   -2.139300
     37          8           0        1.829110    2.192632    1.215825
     38          1           0       -1.136267   -0.990857   -2.759101
     39          1           0       -0.275761    0.278924   -2.580392
     40          1           0        1.832400    2.700101    2.025890
     41          1           0        0.905319    2.083040    0.968513
     42          1           0        2.794544    0.753924    1.068110
     43          1           0        3.713156   -0.388451    1.820112
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504886   0.000000
     3  C    2.561896   1.556372   0.000000
     4  C    3.563694   2.450252   1.532731   0.000000
     5  C    3.667935   2.395634   2.405972   1.514377   0.000000
     6  N    2.468728   1.490572   2.424592   2.349434   1.499612
     7  O    1.299106   2.414401   3.218967   4.516460   4.773363
     8  O    1.216691   2.376953   3.341965   3.972080   3.989893
     9  H    4.540908   3.352331   2.182706   1.082920   2.161777
    10  H    3.718873   2.974758   2.169446   1.085152   2.142532
    11  H    3.261949   2.158701   1.082959   2.175930   2.930623
    12  H    2.591906   2.203973   1.083145   2.183610   3.312294
    13  H    4.412384   3.318695   3.371630   2.203028   1.081061
    14  H    4.208436   2.767392   2.799652   2.173819   1.083016
    15  H    2.114798   1.083890   2.188210   3.168836   2.899139
    16  H    1.917831   2.474163   3.118566   4.557241   4.843090
    17  C    5.240398   6.252683   6.865582   6.914212   6.952438
    18  C    5.631499   6.876600   7.560730   7.869081   7.972310
    19  O    4.172636   5.088834   5.761127   5.798359   5.764053
    20  O    6.347014   7.221756   7.704820   7.544466   7.596317
    21  H    6.322222   7.014283   7.422971   7.082107   7.094882
    22  N    4.957351   6.300299   7.209530   7.714793   7.687145
    23  C    6.004796   7.436920   8.341780   8.994935   9.025354
    24  H    5.223821   6.463494   7.511151   7.921791   7.701337
    25  C    7.277593   8.665540   9.479104   9.986548  10.047156
    26  H    6.240581   7.651343   8.703385   9.409543   9.306263
    27  H    5.854197   7.340020   8.134000   8.919809   9.100155
    28  C    7.074308   8.332521   9.070185   9.353110   9.389776
    29  H    8.070866   9.446516  10.355015  10.856869  10.815692
    30  H    7.734205   9.155579   9.843844  10.404442  10.606948
    31  H    7.377182   8.554603   9.399827   9.586968   9.460181
    32  H    7.802011   9.027497   9.631175   9.840652   9.975980
    33  H    5.614066   6.897511   7.402246   7.791742   8.098698
    34  Cu   2.951806   4.322062   5.277017   5.912927   5.912367
    35  Cl   3.637919   4.746693   6.123054   6.806308   6.358597
    36  O    3.514395   4.885977   5.299003   6.060275   6.554436
    37  O    3.747458   3.710822   4.200268   3.616891   3.239331
    38  H    3.946283   5.354372   5.734330   6.659860   7.214436
    39  H    3.428718   4.628608   4.776360   5.472397   6.144511
    40  H    4.602465   4.471246   4.991983   4.240635   3.645496
    41  H    3.736097   4.069899   4.630819   4.275520   4.058946
    42  H    2.548151   2.130051   2.964733   2.722452   2.071640
    43  H    2.944096   2.081609   3.258824   3.246297   2.097042
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.650316   0.000000
     8  O    2.728189   2.178642   0.000000
     9  H    3.306007   5.375718   5.028568   0.000000
    10  H    2.743309   4.743950   3.823943   1.757043   0.000000
    11  H    3.126292   3.628443   4.228082   2.385619   3.026388
    12  H    3.194676   3.037973   3.262089   2.757441   2.376070
    13  H    2.111136   5.612934   4.479091   2.707424   2.432353
    14  H    2.100156   5.167132   4.730516   2.450360   3.049439
    15  H    2.089874   2.599078   3.143714   3.887222   3.894226
    16  H    3.874379   0.961314   3.011146   5.287446   4.972450
    17  C    6.001638   5.892389   4.043426   7.897218   6.197980
    18  C    6.877016   5.977515   4.518857   8.871668   7.231664
    19  O    4.784407   4.971466   2.963728   6.810812   5.153899
    20  O    6.820512   7.081650   5.155965   8.459917   6.715348
    21  H    6.463043   7.196011   5.157115   7.953487   6.214775
    22  N    6.413420   5.152292   3.944669   8.764110   7.260806
    23  C    7.711090   5.923232   5.141634  10.030732   8.576560
    24  H    6.391250   5.542213   4.181725   8.992978   7.506480
    25  C    8.813901   7.306302   6.305208  11.007747   9.440374
    26  H    7.913434   6.097926   5.459964  10.464152   9.089545
    27  H    7.812866   5.579474   5.129936   9.918311   8.527447
    28  C    8.274233   7.363047   5.965556  10.358130   8.699847
    29  H    9.538037   8.090579   7.105424  11.896993  10.341086
    30  H    9.419835   7.659730   6.819073  11.389317   9.825433
    31  H    8.331818   7.774774   6.229809  10.610820   8.955773
    32  H    8.959471   8.110750   6.686344  10.802456   9.101430
    33  H    7.075096   5.836271   4.597560   8.744982   7.121131
    34  Cu   4.600727   3.234700   2.000965   6.965565   5.608274
    35  Cl   4.868543   3.801940   3.105692   7.863677   6.785605
    36  O    5.512424   3.452482   2.881448   6.982706   5.617205
    37  O    2.739063   5.005669   3.005119   4.554958   3.060001
    38  H    6.158354   3.559873   3.537589   7.539144   6.297584
    39  H    5.279453   3.486346   2.897881   6.329276   4.962438
    40  H    3.299592   5.870329   3.854196   5.090348   3.714383
    41  H    3.345669   4.893691   2.752604   5.253463   3.643499
    42  H    1.041061   3.840101   2.317133   3.754649   2.698854
    43  H    1.014320   4.012301   3.201235   4.100500   3.717529
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.752299   0.000000
    13  H    3.967657   4.159121   0.000000
    14  H    2.935640   3.842718   1.769770   0.000000
    15  H    2.281484   2.930193   3.877413   2.870764   0.000000
    16  H    3.232367   3.048539   5.790306   5.054587   2.328552
    17  C    7.905165   6.532529   6.871423   7.933433   7.121992
    18  C    8.534764   7.127371   8.034444   8.899068   7.647399
    19  O    6.801123   5.531007   5.720893   6.729099   5.963650
    20  O    8.773846   7.371122   7.359880   8.620455   8.146202
    21  H    8.504442   7.162231   6.752258   8.133344   7.972724
    22  N    8.100826   6.870320   7.873398   8.502972   6.912470
    23  C    9.161192   7.928333   9.281848   9.797371   7.953473
    24  H    8.406605   7.307174   7.806168   8.483833   7.023163
    25  C   10.364753   9.019054  10.186306  10.894998   9.274883
    26  H    9.467713   8.386806   9.584983   9.998961   8.042979
    27  H    8.894792   7.620003   9.459377   9.854025   7.837954
    28  C   10.040826   8.646526   9.389334  10.309751   9.062285
    29  H   11.229047   9.951910  10.926718  11.633032   9.997894
    30  H   10.709526   9.279026  10.789803  11.473169   9.788590
    31  H   10.384233   9.088408   9.372748  10.359269   9.254784
    32  H   10.624101   9.139263   9.930688  10.942316   9.822199
    33  H    8.351734   6.827591   8.240664   9.040625   7.703302
    34  Cu   6.129495   5.008984   6.260956   6.669800   4.928330
    35  Cl   6.790885   6.191642   6.718509   6.858621   4.932955
    36  O    6.115113   4.635127   7.001680   7.372347   5.609380
    37  O    5.215969   4.423392   2.913234   4.243021   4.625921
    38  H    6.435976   5.011216   7.749368   7.964062   5.963012
    39  H    5.611457   4.005814   6.596586   6.995442   5.446583
    40  H    5.962864   5.302501   3.060199   4.573419   5.303927
    41  H    5.684832   4.671482   3.845662   5.062889   5.007096
    42  H    3.860730   3.475420   2.269719   2.926036   2.933565
    43  H    3.774512   4.087005   2.538403   2.312276   2.229314
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.836932   0.000000
    18  C    6.936483   1.499579   0.000000
    19  O    5.888135   1.218656   2.362276   0.000000
    20  O    8.009921   1.302108   2.370544   2.228193   0.000000
    21  H    8.086894   1.877472   3.213610   2.335559   0.963815
    22  N    6.092931   2.414019   1.473377   2.668794   3.564419
    23  C    6.808266   3.678858   2.333831   4.122180   4.656531
    24  H    6.464160   2.600009   2.016872   2.775648   3.649588
    25  C    8.218024   3.796272   2.364975   4.624177   4.387463
    26  H    6.930894   4.427876   3.227683   4.731570   5.432222
    27  H    6.420029   4.177737   2.835683   4.531558   5.200105
    28  C    8.316830   2.634893   1.520418   3.681160   2.949325
    29  H    8.986347   4.595558   3.274313   5.416307   5.095488
    30  H    8.548581   4.360218   2.895977   5.233125   4.868580
    31  H    8.727630   2.832086   2.147846   3.807362   3.000424
    32  H    9.063542   3.060598   2.181635   4.235022   2.976891
    33  H    6.771740   2.071339   1.090006   2.807414   2.825008
    34  Cu   4.185990   2.988560   2.891971   2.367587   4.282903
    35  Cl   4.525751   4.596062   4.447871   3.955050   5.811021
    36  O    4.325375   3.480875   3.157175   3.197646   4.588347
    37  O    5.636876   4.006181   5.271228   2.911034   4.469072
    38  H    4.338669   4.307142   3.734220   4.114515   5.403449
    39  H    4.285635   3.745310   3.716417   3.362378   4.713501
    40  H    6.486936   4.334233   5.687233   3.356960   4.603001
    41  H    5.645254   3.045378   4.317613   1.956604   3.576125
    42  H    4.290788   5.052536   6.028240   3.838333   5.815312
    43  H    4.184964   6.405093   7.233259   5.195502   7.252858
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.264709   0.000000
    23  C    5.480163   1.487735   0.000000
    24  H    4.275392   1.013971   2.014870   0.000000
    25  C    5.319992   2.416622   1.548269   2.764928   0.000000
    26  H    6.209974   2.098777   1.081862   2.201734   2.215458
    27  H    6.007393   2.105415   1.082762   2.878569   2.194062
    28  C    3.893673   2.359139   2.458917   2.566166   1.539669
    29  H    6.012923   3.166963   2.195564   3.228616   1.083534
    30  H    5.820548   3.150652   2.170525   3.705609   1.084870
    31  H    3.847299   2.724591   2.987165   2.503074   2.184705
    32  H    3.924048   3.322805   3.362842   3.614064   2.202671
    33  H    3.623395   2.079131   2.628393   2.902766   2.682033
    34  Cu   4.642040   2.006905   3.144907   2.391045   4.356493
    35  Cl   6.121421   3.138519   3.884469   2.842669   5.232463
    36  O    5.014073   2.925453   3.604954   3.786191   4.577882
    37  O    3.918094   5.326222   6.799994   5.251883   7.495131
    38  H    5.896850   3.366859   3.675862   4.281008   4.711316
    39  H    4.999834   3.723763   4.506206   4.537847   5.360273
    40  H    3.939164   5.800851   7.287609   5.589682   7.879289
    41  H    3.125310   4.453105   5.931747   4.415626   6.561656
    42  H    5.434304   5.690620   7.064294   5.645863   8.057244
    43  H    6.918469   6.628415   7.893372   6.472635   9.039030
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755361   0.000000
    28  C    3.225026   3.183070   0.000000
    29  H    2.384856   2.936290   2.186552   0.000000
    30  H    2.929217   2.317701   2.168026   1.751068   0.000000
    31  H    3.471263   3.909193   1.087072   2.391798   3.026903
    32  H    4.196966   3.906007   1.082879   2.778713   2.383697
    33  H    3.666394   2.711079   2.146796   3.734366   2.809412
    34  Cu   3.500889   3.235283   4.217679   5.132077   4.919746
    35  Cl   3.563557   4.218619   5.357477   5.628613   6.022093
    36  O    4.331438   3.156442   4.524479   5.575501   4.690434
    37  O    7.224122   7.114140   6.559326   8.234607   8.120726
    38  H    4.347735   2.971100   4.939831   5.682757   4.677847
    39  H    5.267975   4.070838   5.134718   6.389889   5.418886
    40  H    7.669780   7.711706   6.843322   8.543919   8.567913
    41  H    6.412229   6.274413   5.603741   7.315342   7.180120
    42  H    7.334562   7.245528   7.405018   8.786645   8.682541
    43  H    7.963864   8.071655   8.552499   9.673597   9.725539
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.760300   0.000000
    33  H    3.040381   2.449125   0.000000
    34  Cu   4.545504   5.052047   3.096981   0.000000
    35  Cl   5.329677   6.381330   4.978137   2.258521   0.000000
    36  O    5.246697   5.038263   2.609816   2.061694   4.176378
    37  O    6.526940   7.062573   5.584461   4.121344   5.044954
    38  H    5.739757   5.441173   3.091254   2.671777   4.518509
    39  H    5.857351   5.525411   3.087178   2.692702   4.841681
    40  H    6.672789   7.324183   6.119564   4.802216   5.507612
    41  H    5.603398   6.103826   4.655459   3.442054   4.597776
    42  H    7.434415   8.055733   6.277631   4.021729   4.524699
    43  H    8.509852   9.314090   7.548990   4.878843   4.671525
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.991129   0.000000
    38  H    0.958025   5.893056   0.000000
    39  H    0.958043   4.743841   1.544264   0.000000
    40  H    5.814525   0.955898   6.732926   5.614649   0.000000
    41  H    4.311860   0.962582   5.245190   4.152651   1.535673
    42  H    5.003857   1.738897   5.757003   4.792073   2.372903
    43  H    6.079001   3.252196   6.696939   5.976728   3.621980
                   41         42         43
    41  H    0.000000
    42  H    2.312064   0.000000
    43  H    3.836331   1.647536   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.19D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.191689   -1.136457    0.360007
      2          6           0       -3.609075   -0.741840    0.043815
      3          6           0       -4.382826   -0.165175    1.264905
      4          6           0       -4.795876    1.248413    0.840140
      5          6           0       -4.834546    1.187959   -0.672536
      6          7           0       -3.647048    0.329595   -0.991747
      7          8           0       -1.977012   -2.278976    0.939869
      8          8           0       -1.257628   -0.399891    0.104399
      9          1           0       -5.756540    1.530985    1.252442
     10          1           0       -4.059603    1.977599    1.162232
     11          1           0       -5.247052   -0.791289    1.449012
     12          1           0       -3.776885   -0.158960    2.162680
     13          1           0       -4.719321    2.139053   -1.173372
     14          1           0       -5.716613    0.682594   -1.046015
     15          1           0       -4.123328   -1.605377   -0.361975
     16          1           0       -2.758409   -2.820893    1.080825
     17          6           0        2.038549    1.941490    0.054891
     18          6           0        3.055384    0.907142    0.435558
     19          8           0        0.895111    1.612854   -0.209063
     20          8           0        2.459024    3.173601    0.079191
     21          1           0        1.744583    3.786894   -0.126685
     22          7           0        2.676341   -0.374378   -0.184822
     23          6           0        3.807450   -1.282940    0.144517
     24          1           0        2.715811   -0.238938   -1.188931
     25          6           0        5.044559   -0.364435    0.296334
     26          1           0        3.904240   -2.011978   -0.648932
     27          1           0        3.581117   -1.807525    1.064276
     28          6           0        4.524404    1.068197    0.078190
     29          1           0        5.825757   -0.619821   -0.409749
     30          1           0        5.456399   -0.465192    1.294923
     31          1           0        4.619455    1.370375   -0.961704
     32          1           0        5.028139    1.801747    0.695267
     33          1           0        2.953144    0.791103    1.514537
     34         29           0        0.712909   -0.736725    0.018417
     35         17           0        0.558615   -1.958470   -1.874847
     36          8           0        0.833829   -0.625630    2.073561
     37          8           0       -1.829177    2.376141   -0.894458
     38          1           0        1.058555   -1.406013    2.581808
     39          1           0        0.205900   -0.118507    2.589680
     40          1           0       -1.817263    3.003560   -1.615529
     41          1           0       -0.909987    2.223571   -0.652846
     42          1           0       -2.802335    0.938079   -0.987765
     43          1           0       -3.712800   -0.067476   -1.922799
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4646579      0.1603344      0.1399940
 Leave Link  202 at Fri Jul  8 04:01:49 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2536.1590273522 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3128
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.14D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     229
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    401.503 Ang**2
 GePol: Cavity volume                                =    431.024 Ang**3
 Leave Link  301 at Fri Jul  8 04:01:49 2022, MaxMem=  1073741824 cpu:         2.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.33D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.33D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   548   548   548   548   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 04:01:50 2022, MaxMem=  1073741824 cpu:        13.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 04:01:50 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999910   -0.013314   -0.001650    0.000241 Ang=  -1.54 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7532 S= 0.5016
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16061068632    
 Leave Link  401 at Fri Jul  8 04:01:56 2022, MaxMem=  1073741824 cpu:        73.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    29353152.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   3127.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.37D-15 for   2102    755.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   3127.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.72D-12 for   2857   2307.
 E= -3055.50463905252    
 DIIS: error= 1.67D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.50463905252     IErMin= 1 ErrMin= 1.67D-02
 ErrMax= 1.67D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.96D-01 BMatP= 6.96D-01
 IDIUse=3 WtCom= 8.33D-01 WtEn= 1.67D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=8.63D-02 MaxDP=1.72D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  7.56D-02    CP:  1.46D+00
 E= -3053.55593040107     Delta-E=        1.948708651445 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.84D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.50463905252     IErMin= 1 ErrMin= 1.67D-02
 ErrMax= 5.84D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.66D+01 BMatP= 6.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.960D+00 0.401D-01
 Coeff:      0.960D+00 0.401D-01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.403 Goal=   None    Shift=    0.000
 RMSDP=1.45D-01 MaxDP=3.62D+01 DE= 1.95D+00 OVMax= 3.32D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.76D-02    CP:  1.18D+00  3.00D-02
 E= -3055.56134166031     Delta-E=       -2.005411259233 Rises=F Damp=F
 DIIS: error= 5.28D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56134166031     IErMin= 3 ErrMin= 5.28D-03
 ErrMax= 5.28D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.06D-02 BMatP= 6.96D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.121D-01 0.573D-01 0.931D+00
 Coeff:      0.121D-01 0.573D-01 0.931D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.22D-03 MaxDP=1.60D+00 DE=-2.01D+00 OVMax= 2.02D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.95D-03    CP:  1.12D+00  8.56D-02  8.22D-01
 E= -3055.57106427661     Delta-E=       -0.009722616307 Rises=F Damp=F
 DIIS: error= 1.34D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57106427661     IErMin= 4 ErrMin= 1.34D-03
 ErrMax= 1.34D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.07D-03 BMatP= 9.06D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.919D-02 0.772D-02 0.239D+00 0.763D+00
 Coeff:     -0.919D-02 0.772D-02 0.239D+00 0.763D+00
 Gap=     0.332 Goal=   None    Shift=    0.000
 Gap=     0.287 Goal=   None    Shift=    0.000
 RMSDP=1.10D-03 MaxDP=2.56D-01 DE=-9.72D-03 OVMax= 4.30D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.71D-04    CP:  1.11D+00  8.07D-02  8.16D-01  9.46D-01
 E= -3055.57172387567     Delta-E=       -0.000659599062 Rises=F Damp=F
 DIIS: error= 4.09D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57172387567     IErMin= 5 ErrMin= 4.09D-04
 ErrMax= 4.09D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.24D-03 BMatP= 6.07D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.399D-02-0.193D-02 0.426D-01 0.336D+00 0.628D+00
 Coeff:     -0.399D-02-0.193D-02 0.426D-01 0.336D+00 0.628D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=4.28D-04 MaxDP=9.98D-02 DE=-6.60D-04 OVMax= 4.42D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  1.12D+00  8.40D-02  8.23D-01  9.72D-01  9.24D-01
 E= -3055.57196801207     Delta-E=       -0.000244136399 Rises=F Damp=F
 DIIS: error= 1.43D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57196801207     IErMin= 6 ErrMin= 1.43D-04
 ErrMax= 1.43D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.33D-04 BMatP= 1.24D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-02-0.108D-02 0.125D-01 0.268D-01 0.187D+00 0.776D+00
 Coeff:     -0.134D-02-0.108D-02 0.125D-01 0.268D-01 0.187D+00 0.776D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=4.05D-04 MaxDP=1.00D-01 DE=-2.44D-04 OVMax= 1.95D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.05D-04    CP:  1.12D+00  8.21D-02  8.32D-01  9.35D-01  8.92D-01
                    CP:  1.22D+00
 E= -3055.57200482223     Delta-E=       -0.000036810159 Rises=F Damp=F
 DIIS: error= 1.10D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57200482223     IErMin= 7 ErrMin= 1.10D-04
 ErrMax= 1.10D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.02D-05 BMatP= 1.33D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-03-0.215D-03 0.134D-02-0.509D-01-0.315D-01 0.331D+00
 Coeff-Com:  0.751D+00
 Coeff:     -0.123D-03-0.215D-03 0.134D-02-0.509D-01-0.315D-01 0.331D+00
 Coeff:      0.751D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.27D-04 MaxDP=3.49D-02 DE=-3.68D-05 OVMax= 1.96D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.61D-05    CP:  1.12D+00  8.17D-02  8.35D-01  9.20D-01  9.13D-01
                    CP:  1.41D+00  1.52D+00
 E= -3055.57202377498     Delta-E=       -0.000018952750 Rises=F Damp=F
 DIIS: error= 9.92D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57202377498     IErMin= 8 ErrMin= 9.92D-05
 ErrMax= 9.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.53D-06 BMatP= 3.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.166D-03 0.613D-04-0.172D-02-0.173D-01-0.393D-01-0.623D-01
 Coeff-Com:  0.224D+00 0.897D+00
 Coeff:      0.166D-03 0.613D-04-0.172D-02-0.173D-01-0.393D-01-0.623D-01
 Coeff:      0.224D+00 0.897D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.88D-05 MaxDP=1.23D-02 DE=-1.90D-05 OVMax= 2.07D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.93D-05    CP:  1.12D+00  8.18D-02  8.36D-01  9.15D-01  9.31D-01
                    CP:  1.55D+00  1.82D+00  1.67D+00
 E= -3055.57203752745     Delta-E=       -0.000013752463 Rises=F Damp=F
 DIIS: error= 9.00D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57203752745     IErMin= 9 ErrMin= 9.00D-05
 ErrMax= 9.00D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.21D-06 BMatP= 9.53D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03 0.104D-03 0.214D-04 0.149D-01 0.287D-02-0.157D+00
 Coeff-Com: -0.269D+00 0.182D+00 0.123D+01
 Coeff:      0.111D-03 0.104D-03 0.214D-04 0.149D-01 0.287D-02-0.157D+00
 Coeff:     -0.269D+00 0.182D+00 0.123D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.02D-05 MaxDP=1.27D-02 DE=-1.38D-05 OVMax= 2.94D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.44D-05    CP:  1.12D+00  8.20D-02  8.37D-01  9.10D-01  9.54D-01
                    CP:  1.67D+00  2.12D+00  2.31D+00  1.94D+00
 E= -3055.57205325727     Delta-E=       -0.000015729820 Rises=F Damp=F
 DIIS: error= 7.28D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57205325727     IErMin=10 ErrMin= 7.28D-05
 ErrMax= 7.28D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.83D-06 BMatP= 6.21D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.112D-03-0.593D-04 0.200D-02 0.129D-01 0.334D-01 0.559D-01
 Coeff-Com: -0.227D+00-0.884D+00 0.367D-01 0.197D+01
 Coeff:     -0.112D-03-0.593D-04 0.200D-02 0.129D-01 0.334D-01 0.559D-01
 Coeff:     -0.227D+00-0.884D+00 0.367D-01 0.197D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=8.34D-05 MaxDP=1.96D-02 DE=-1.57D-05 OVMax= 5.73D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  1.12D+00  8.25D-02  8.39D-01  9.06D-01  9.83D-01
                    CP:  1.80D+00  2.44D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57207376572     Delta-E=       -0.000020508455 Rises=F Damp=F
 DIIS: error= 4.21D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57207376572     IErMin=11 ErrMin= 4.21D-05
 ErrMax= 4.21D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.73D-06 BMatP= 3.83D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.890D-04-0.770D-04-0.100D-02-0.344D-02 0.897D-02 0.117D+00
 Coeff-Com:  0.101D+00-0.327D+00-0.703D+00 0.482D+00 0.133D+01
 Coeff:     -0.890D-04-0.770D-04-0.100D-02-0.344D-02 0.897D-02 0.117D+00
 Coeff:      0.101D+00-0.327D+00-0.703D+00 0.482D+00 0.133D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.33D-05 MaxDP=1.04D-02 DE=-2.05D-05 OVMax= 4.18D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  3.15D-05    CP:  1.12D+00  8.30D-02  8.39D-01  9.13D-01  9.99D-01
                    CP:  1.81D+00  2.39D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  2.42D+00
 E= -3055.57208157221     Delta-E=       -0.000007806486 Rises=F Damp=F
 DIIS: error= 1.67D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57208157221     IErMin=12 ErrMin= 1.67D-05
 ErrMax= 1.67D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.91D-07 BMatP= 1.73D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.849D-05 0.559D-05-0.255D-02-0.621D-02-0.102D-01 0.344D-01
 Coeff-Com:  0.163D+00 0.281D+00-0.317D+00-0.740D+00 0.492D+00 0.111D+01
 Coeff:      0.849D-05 0.559D-05-0.255D-02-0.621D-02-0.102D-01 0.344D-01
 Coeff:      0.163D+00 0.281D+00-0.317D+00-0.740D+00 0.492D+00 0.111D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=5.79D-05 MaxDP=1.16D-02 DE=-7.81D-06 OVMax= 2.25D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.51D-05    CP:  1.12D+00  8.33D-02  8.39D-01  9.23D-01  1.00D+00
                    CP:  1.76D+00  2.22D+00  2.48D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.69D+00
 E= -3055.57208333805     Delta-E=       -0.000001765843 Rises=F Damp=F
 DIIS: error= 4.16D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57208333805     IErMin=13 ErrMin= 4.16D-06
 ErrMax= 4.16D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.39D-07 BMatP= 7.91D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.243D-04 0.140D-04-0.119D-02-0.882D-03-0.439D-02-0.826D-02
 Coeff-Com:  0.393D-01 0.155D+00 0.281D-01-0.355D+00-0.927D-01 0.394D+00
 Coeff-Com:  0.846D+00
 Coeff:      0.243D-04 0.140D-04-0.119D-02-0.882D-03-0.439D-02-0.826D-02
 Coeff:      0.393D-01 0.155D+00 0.281D-01-0.355D+00-0.927D-01 0.394D+00
 Coeff:      0.846D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=5.58D-03 DE=-1.77D-06 OVMax= 5.26D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.50D-06    CP:  1.12D+00  8.34D-02  8.39D-01  9.28D-01  1.00D+00
                    CP:  1.74D+00  2.14D+00  2.25D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.89D+00  1.60D+00
 E= -3055.57208346857     Delta-E=       -0.000000130516 Rises=F Damp=F
 DIIS: error= 2.48D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57208346857     IErMin=14 ErrMin= 2.48D-06
 ErrMax= 2.48D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.38D-08 BMatP= 1.39D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04 0.436D-05-0.873D-04 0.621D-03 0.179D-03-0.690D-02
 Coeff-Com: -0.126D-01-0.168D-02 0.615D-01 0.737D-02-0.120D+00-0.452D-01
 Coeff-Com:  0.365D+00 0.752D+00
 Coeff:      0.111D-04 0.436D-05-0.873D-04 0.621D-03 0.179D-03-0.690D-02
 Coeff:     -0.126D-01-0.168D-02 0.615D-01 0.737D-02-0.120D+00-0.452D-01
 Coeff:      0.365D+00 0.752D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.76D-06 MaxDP=1.83D-03 DE=-1.31D-07 OVMax= 1.17D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.23D-06    CP:  1.12D+00  8.34D-02  8.39D-01  9.29D-01  1.00D+00
                    CP:  1.74D+00  2.12D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00  1.81D+00  1.37D+00
 E= -3055.57208348384     Delta-E=       -0.000000015269 Rises=F Damp=F
 DIIS: error= 1.90D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57208348384     IErMin=15 ErrMin= 1.90D-06
 ErrMax= 1.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.77D-09 BMatP= 2.38D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-05-0.149D-05 0.262D-03 0.257D-03 0.791D-03-0.125D-03
 Coeff-Com: -0.114D-01-0.337D-01 0.635D-02 0.808D-01-0.388D-02-0.100D+00
 Coeff-Com: -0.111D+00 0.184D+00 0.988D+00
 Coeff:     -0.135D-05-0.149D-05 0.262D-03 0.257D-03 0.791D-03-0.125D-03
 Coeff:     -0.114D-01-0.337D-01 0.635D-02 0.808D-01-0.388D-02-0.100D+00
 Coeff:     -0.111D+00 0.184D+00 0.988D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.54D-06 MaxDP=9.83D-04 DE=-1.53D-08 OVMax= 5.17D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  6.09D-07    CP:  1.12D+00  8.34D-02  8.39D-01  9.30D-01  1.01D+00
                    CP:  1.73D+00  2.11D+00  2.13D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.96D+00  1.92D+00  1.66D+00  1.76D+00
 E= -3055.57208348970     Delta-E=       -0.000000005869 Rises=F Damp=F
 DIIS: error= 1.63D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57208348970     IErMin=16 ErrMin= 1.63D-06
 ErrMax= 1.63D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.25D-09 BMatP= 4.77D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.211D-05-0.101D-05 0.118D-03-0.325D-04 0.168D-03 0.824D-03
 Coeff-Com: -0.195D-02-0.103D-01-0.809D-02 0.256D-01 0.182D-01-0.252D-01
 Coeff-Com: -0.937D-01-0.574D-01 0.322D+00 0.830D+00
 Coeff:     -0.211D-05-0.101D-05 0.118D-03-0.325D-04 0.168D-03 0.824D-03
 Coeff:     -0.195D-02-0.103D-01-0.809D-02 0.256D-01 0.182D-01-0.252D-01
 Coeff:     -0.937D-01-0.574D-01 0.322D+00 0.830D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.44D-06 MaxDP=8.30D-04 DE=-5.87D-09 OVMax= 3.67D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.10D-07    CP:  1.12D+00  8.34D-02  8.39D-01  9.30D-01  1.01D+00
                    CP:  1.74D+00  2.11D+00  2.11D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.97D+00  1.95D+00  1.79D+00  2.08D+00
                    CP:  1.44D+00
 E= -3055.57208349268     Delta-E=       -0.000000002978 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57208349268     IErMin=17 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.38D-09 BMatP= 2.25D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.214D-06 0.449D-06-0.143D-03-0.115D-03-0.395D-03 0.684D-04
 Coeff-Com:  0.627D-02 0.191D-01-0.377D-02-0.439D-01 0.894D-03 0.538D-01
 Coeff-Com:  0.599D-01-0.103D+00-0.565D+00 0.220D-01 0.155D+01
 Coeff:      0.214D-06 0.449D-06-0.143D-03-0.115D-03-0.395D-03 0.684D-04
 Coeff:      0.627D-02 0.191D-01-0.377D-02-0.439D-01 0.894D-03 0.538D-01
 Coeff:      0.599D-01-0.103D+00-0.565D+00 0.220D-01 0.155D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.26D-06 MaxDP=1.10D-03 DE=-2.98D-09 OVMax= 7.03D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.31D-07    CP:  1.12D+00  8.34D-02  8.39D-01  9.30D-01  1.00D+00
                    CP:  1.74D+00  2.10D+00  2.10D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.98D+00  2.01D+00  1.94D+00  2.53D+00
                    CP:  2.17D+00  2.84D+00
 E= -3055.57208349749     Delta-E=       -0.000000004809 Rises=F Damp=F
 DIIS: error= 1.15D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57208349749     IErMin=18 ErrMin= 1.15D-06
 ErrMax= 1.15D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.37D-10 BMatP= 1.38D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-05 0.467D-06-0.925D-04 0.520D-04-0.297D-04-0.286D-03
 Coeff-Com:  0.845D-03 0.478D-02 0.506D-02-0.134D-01-0.115D-01 0.137D-01
 Coeff-Com:  0.587D-01 0.483D-01-0.168D+00-0.618D+00-0.222D+00 0.190D+01
 Coeff:      0.148D-05 0.467D-06-0.925D-04 0.520D-04-0.297D-04-0.286D-03
 Coeff:      0.845D-03 0.478D-02 0.506D-02-0.134D-01-0.115D-01 0.137D-01
 Coeff:      0.587D-01 0.483D-01-0.168D+00-0.618D+00-0.222D+00 0.190D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.18D-06 MaxDP=1.03D-03 DE=-4.81D-09 OVMax= 1.01D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.08D-06    CP:  1.12D+00  8.34D-02  8.39D-01  9.30D-01  1.00D+00
                    CP:  1.74D+00  2.10D+00  2.09D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.99D+00  2.06D+00  2.14D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.49D+00
 E= -3055.57208350226     Delta-E=       -0.000000004772 Rises=F Damp=F
 DIIS: error= 6.98D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57208350226     IErMin=19 ErrMin= 6.98D-07
 ErrMax= 6.98D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.70D-10 BMatP= 8.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.385D-06 0.535D-08 0.769D-04 0.468D-04 0.205D-03-0.407D-04
 Coeff-Com: -0.387D-02-0.120D-01 0.289D-02 0.267D-01-0.200D-02-0.321D-01
 Coeff-Com: -0.271D-01 0.783D-01 0.345D+00-0.168D+00-0.111D+01 0.462D+00
 Coeff-Com:  0.144D+01
 Coeff:      0.385D-06 0.535D-08 0.769D-04 0.468D-04 0.205D-03-0.407D-04
 Coeff:     -0.387D-02-0.120D-01 0.289D-02 0.267D-01-0.200D-02-0.321D-01
 Coeff:     -0.271D-01 0.783D-01 0.345D+00-0.168D+00-0.111D+01 0.462D+00
 Coeff:      0.144D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.89D-06 MaxDP=1.27D-03 DE=-4.77D-09 OVMax= 9.07D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  7.16D-07    CP:  1.12D+00  8.34D-02  8.39D-01  9.30D-01  1.00D+00
                    CP:  1.74D+00  2.09D+00  2.07D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.00D+00  2.12D+00  2.30D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.03D+00
 E= -3055.57208350455     Delta-E=       -0.000000002289 Rises=F Damp=F
 DIIS: error= 2.86D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57208350455     IErMin=20 ErrMin= 2.86D-07
 ErrMax= 2.86D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-10 BMatP= 3.70D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.444D-06-0.268D-06 0.611D-04-0.524D-06 0.701D-04 0.453D-04
 Coeff-Com: -0.153D-02-0.530D-02-0.999D-03 0.134D-01 0.340D-02-0.153D-01
 Coeff-Com: -0.312D-01 0.711D-02 0.165D+00 0.191D+00-0.231D+00-0.619D+00
 Coeff-Com:  0.425D+00 0.110D+01
 Coeff:     -0.444D-06-0.268D-06 0.611D-04-0.524D-06 0.701D-04 0.453D-04
 Coeff:     -0.153D-02-0.530D-02-0.999D-03 0.134D-01 0.340D-02-0.153D-01
 Coeff:     -0.312D-01 0.711D-02 0.165D+00 0.191D+00-0.231D+00-0.619D+00
 Coeff:      0.425D+00 0.110D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.86D-06 MaxDP=6.45D-04 DE=-2.29D-09 OVMax= 4.20D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57208350482     Delta-E=       -0.000000000267 Rises=F Damp=F
 DIIS: error= 1.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57208350482     IErMin=20 ErrMin= 1.07D-07
 ErrMax= 1.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.64D-11 BMatP= 1.09D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.182D-06-0.119D-04-0.627D-05-0.480D-04 0.865D-05 0.908D-03
 Coeff-Com:  0.279D-02-0.101D-02-0.558D-02 0.845D-03 0.667D-02 0.231D-02
 Coeff-Com: -0.216D-01-0.782D-01 0.900D-01 0.305D+00-0.267D+00-0.362D+00
 Coeff-Com:  0.208D+00 0.112D+01
 Coeff:     -0.182D-06-0.119D-04-0.627D-05-0.480D-04 0.865D-05 0.908D-03
 Coeff:      0.279D-02-0.101D-02-0.558D-02 0.845D-03 0.667D-02 0.231D-02
 Coeff:     -0.216D-01-0.782D-01 0.900D-01 0.305D+00-0.267D+00-0.362D+00
 Coeff:      0.208D+00 0.112D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=6.42D-07 MaxDP=2.28D-04 DE=-2.67D-10 OVMax= 1.51D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.49D-07    CP:  1.00D+00
 E= -3055.57208350504     Delta-E=       -0.000000000225 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57208350504     IErMin=20 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.91D-12 BMatP= 2.64D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.164D-04-0.164D-05-0.185D-04 0.182D-04 0.530D-03 0.162D-02
 Coeff-Com: -0.128D-03-0.395D-02-0.276D-03 0.470D-02 0.706D-02-0.739D-02
 Coeff-Com: -0.513D-01-0.190D-01 0.117D+00 0.721D-01-0.174D+00-0.191D+00
 Coeff-Com:  0.246D+00 0.998D+00
 Coeff:     -0.164D-04-0.164D-05-0.185D-04 0.182D-04 0.530D-03 0.162D-02
 Coeff:     -0.128D-03-0.395D-02-0.276D-03 0.470D-02 0.706D-02-0.739D-02
 Coeff:     -0.513D-01-0.190D-01 0.117D+00 0.721D-01-0.174D+00-0.191D+00
 Coeff:      0.246D+00 0.998D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=2.34D-07 MaxDP=8.60D-05 DE=-2.25D-10 OVMax= 3.74D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.53D-08    CP:  1.00D+00  1.31D+00
 E= -3055.57208350500     Delta-E=        0.000000000045 Rises=F Damp=F
 DIIS: error= 2.25D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57208350504     IErMin=20 ErrMin= 2.25D-08
 ErrMax= 2.25D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.72D-12 BMatP= 5.91D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.759D-07 0.911D-05 0.102D-04-0.126D-03-0.445D-03 0.184D-03
 Coeff-Com:  0.707D-03-0.151D-03-0.798D-03 0.700D-03 0.357D-02 0.110D-01
 Coeff-Com: -0.267D-01-0.562D-01 0.832D-01 0.591D-01-0.929D-01-0.241D+00
 Coeff-Com:  0.207D+00 0.105D+01
 Coeff:     -0.759D-07 0.911D-05 0.102D-04-0.126D-03-0.445D-03 0.184D-03
 Coeff:      0.707D-03-0.151D-03-0.798D-03 0.700D-03 0.357D-02 0.110D-01
 Coeff:     -0.267D-01-0.562D-01 0.832D-01 0.591D-01-0.929D-01-0.241D+00
 Coeff:      0.207D+00 0.105D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.03D-07 MaxDP=3.55D-05 DE= 4.55D-11 OVMax= 1.17D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.84D-08    CP:  1.00D+00  1.40D+00  1.65D+00
 E= -3055.57208350499     Delta-E=        0.000000000006 Rises=F Damp=F
 DIIS: error= 2.12D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57208350504     IErMin=20 ErrMin= 2.12D-08
 ErrMax= 2.12D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.76D-13 BMatP= 1.72D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.778D-06-0.122D-04-0.342D-04-0.377D-04 0.790D-04 0.851D-04
 Coeff-Com: -0.116D-03-0.124D-03 0.256D-03 0.141D-02 0.306D-02-0.617D-02
 Coeff-Com: -0.174D-01 0.118D-01 0.288D-01 0.495D-02-0.816D-01-0.150D+00
 Coeff-Com:  0.214D+00 0.991D+00
 Coeff:     -0.778D-06-0.122D-04-0.342D-04-0.377D-04 0.790D-04 0.851D-04
 Coeff:     -0.116D-03-0.124D-03 0.256D-03 0.141D-02 0.306D-02-0.617D-02
 Coeff:     -0.174D-01 0.118D-01 0.288D-01 0.495D-02-0.816D-01-0.150D+00
 Coeff:      0.214D+00 0.991D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=3.27D-06 DE= 6.37D-12 OVMax= 4.47D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  9.18D-09    CP:  1.00D+00  1.42D+00  1.71D+00  1.14D+00
 E= -3055.57208350496     Delta-E=        0.000000000032 Rises=F Damp=F
 DIIS: error= 1.79D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57208350504     IErMin=20 ErrMin= 1.79D-08
 ErrMax= 1.79D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.87D-13 BMatP= 5.76D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.342D-06 0.198D-04 0.882D-04-0.248D-04-0.123D-03-0.151D-04
 Coeff-Com:  0.127D-03-0.115D-03-0.494D-03-0.247D-02 0.529D-02 0.114D-01
 Coeff-Com: -0.175D-01-0.122D-01 0.249D-01 0.548D-01-0.877D-01-0.283D+00
 Coeff-Com:  0.181D+00 0.113D+01
 Coeff:     -0.342D-06 0.198D-04 0.882D-04-0.248D-04-0.123D-03-0.151D-04
 Coeff:      0.127D-03-0.115D-03-0.494D-03-0.247D-02 0.529D-02 0.114D-01
 Coeff:     -0.175D-01-0.122D-01 0.249D-01 0.548D-01-0.877D-01-0.283D+00
 Coeff:      0.181D+00 0.113D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=3.79D-06 DE= 3.18D-11 OVMax= 5.71D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  7.26D-09    CP:  1.00D+00  1.43D+00  1.74D+00  1.31D+00  1.39D+00
 E= -3055.57208350510     Delta-E=       -0.000000000142 Rises=F Damp=F
 DIIS: error= 1.50D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57208350510     IErMin=20 ErrMin= 1.50D-08
 ErrMax= 1.50D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.70D-13 BMatP= 2.87D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.207D-04 0.646D-04-0.383D-04-0.102D-03 0.624D-04 0.957D-04
 Coeff-Com: -0.242D-03-0.947D-03-0.202D-02 0.605D-02 0.120D-01-0.149D-01
 Coeff-Com: -0.165D-01 0.109D-01 0.546D-01 0.254D-01-0.181D+00-0.342D+00
 Coeff-Com:  0.293D+00 0.116D+01
 Coeff:      0.207D-04 0.646D-04-0.383D-04-0.102D-03 0.624D-04 0.957D-04
 Coeff:     -0.242D-03-0.947D-03-0.202D-02 0.605D-02 0.120D-01-0.149D-01
 Coeff:     -0.165D-01 0.109D-01 0.546D-01 0.254D-01-0.181D+00-0.342D+00
 Coeff:      0.293D+00 0.116D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=3.59D-06 DE=-1.42D-10 OVMax= 6.13D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.25D-09    CP:  1.00D+00  1.44D+00  1.77D+00  1.44D+00  1.71D+00
                    CP:  2.21D+00
 E= -3055.57208350489     Delta-E=        0.000000000212 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57208350510     IErMin=20 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-13 BMatP= 1.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.384D-04 0.101D-04 0.235D-04-0.870D-06-0.893D-05 0.249D-03
 Coeff-Com:  0.347D-03 0.134D-02-0.517D-02-0.861D-02 0.155D-01 0.106D-01
 Coeff-Com: -0.200D-01-0.483D-01 0.527D-01 0.236D+00-0.337D-01-0.803D+00
 Coeff-Com: -0.391D+00 0.199D+01
 Coeff:     -0.384D-04 0.101D-04 0.235D-04-0.870D-06-0.893D-05 0.249D-03
 Coeff:      0.347D-03 0.134D-02-0.517D-02-0.861D-02 0.155D-01 0.106D-01
 Coeff:     -0.200D-01-0.483D-01 0.527D-01 0.236D+00-0.337D-01-0.803D+00
 Coeff:     -0.391D+00 0.199D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.56D-08 MaxDP=3.35D-06 DE= 2.12D-10 OVMax= 8.90D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  4.96D-09    CP:  1.00D+00  1.46D+00  1.81D+00  1.55D+00  2.32D+00
                    CP:  3.00D+00  2.44D+00
 E= -3055.57208350510     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 7.55D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57208350510     IErMin=20 ErrMin= 7.55D-09
 ErrMax= 7.55D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.70D-14 BMatP= 1.01D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.915D-06-0.381D-04-0.814D-05 0.957D-04 0.289D-03 0.330D-03
 Coeff-Com:  0.372D-03-0.458D-02-0.571D-02 0.110D-01 0.954D-02-0.109D-01
 Coeff-Com: -0.397D-01-0.616D-02 0.173D+00 0.221D+00-0.428D+00-0.941D+00
 Coeff-Com:  0.682D+00 0.134D+01
 Coeff:      0.915D-06-0.381D-04-0.814D-05 0.957D-04 0.289D-03 0.330D-03
 Coeff:      0.372D-03-0.458D-02-0.571D-02 0.110D-01 0.954D-02-0.109D-01
 Coeff:     -0.397D-01-0.616D-02 0.173D+00 0.221D+00-0.428D+00-0.941D+00
 Coeff:      0.682D+00 0.134D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=4.31D-06 DE=-2.08D-10 OVMax= 8.18D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  4.11D-09    CP:  1.00D+00  1.47D+00  1.88D+00  1.75D+00  2.65D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00
 E= -3055.57208350496     Delta-E=        0.000000000142 Rises=F Damp=F
 DIIS: error= 3.61D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57208350510     IErMin=20 ErrMin= 3.61D-09
 ErrMax= 3.61D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.05D-14 BMatP= 5.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-7.49D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-7.92D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-8.05D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-8.05D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.10D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.183D-03-0.847D-03 0.463D-03 0.183D-02-0.119D-02-0.151D-02
 Coeff-Com:  0.159D-02-0.628D-02-0.453D-02 0.616D-01 0.837D-01-0.234D+00
 Coeff-Com: -0.449D+00 0.634D+00 0.914D+00
 Coeff:     -0.183D-03-0.847D-03 0.463D-03 0.183D-02-0.119D-02-0.151D-02
 Coeff:      0.159D-02-0.628D-02-0.453D-02 0.616D-01 0.837D-01-0.234D+00
 Coeff:     -0.449D+00 0.634D+00 0.914D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.09D-08 MaxDP=3.68D-06 DE= 1.42D-10 OVMax= 4.15D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  2.12D-09    CP:  1.00D+00  1.48D+00  1.94D+00  1.80D+00  2.83D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  1.38D+00
 E= -3055.57208350497     Delta-E=       -0.000000000010 Rises=F Damp=F
 DIIS: error= 1.28D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57208350510     IErMin=16 ErrMin= 1.28D-09
 ErrMax= 1.28D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.26D-15 BMatP= 2.05D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-9.17D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.631D-03 0.625D-03-0.255D-02-0.885D-05 0.379D-02 0.330D-02
 Coeff-Com: -0.161D-01-0.263D-01 0.473D-01 0.130D+00-0.440D-01-0.430D+00
 Coeff-Com:  0.165D+00 0.513D+00 0.656D+00
 Coeff:      0.631D-03 0.625D-03-0.255D-02-0.885D-05 0.379D-02 0.330D-02
 Coeff:     -0.161D-01-0.263D-01 0.473D-01 0.130D+00-0.440D-01-0.430D+00
 Coeff:      0.165D+00 0.513D+00 0.656D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.77D-09 MaxDP=8.96D-07 DE=-1.00D-11 OVMax= 1.74D-07

 Error on total polarization charges =  0.01361
 SCF Done:  E(UBHandHLYP) =  -3055.57208350     A.U. after   30 cycles
            NFock= 30  Conv=0.38D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044823614797D+03 PE=-1.227151739482D+04 EE= 3.634962669171D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 04:12:01 2022, MaxMem=  1073741824 cpu:      9643.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.13988444D+03


 **** Warning!!: The largest beta MO coefficient is  0.14386749D+03

 Leave Link  801 at Fri Jul  8 04:12:02 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 04:12:03 2022, MaxMem=  1073741824 cpu:        17.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 04:12:04 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     272
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 04:24:07 2022, MaxMem=  1073741824 cpu:     11547.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.50D+02 2.28D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 4.32D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.63D-01 1.31D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.39D-03 4.92D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 3.97D-05 7.05D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.91D-07 4.87D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 2.79D-09 3.21D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 2.73D-11 3.51D-07.
      4 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.47D-13 2.82D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.28D-15 5.79D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 2.97D-14 1.71D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 4.12D-15 3.75D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   930 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.72 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 05:27:11 2022, MaxMem=  1073741824 cpu:     60425.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     272
 Leave Link  701 at Fri Jul  8 05:27:30 2022, MaxMem=  1073741824 cpu:       300.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 05:27:31 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 05:35:55 2022, MaxMem=  1073741824 cpu:      8028.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-4.82359625D+00 1.57210569D+00 2.62595570D+00
 Polarizability= 2.37517409D+02 4.44267358D+00 2.21740092D+02
                 2.34969914D+00 1.21234465D+00 1.96897276D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000355342   -0.000299086   -0.000227398
      2        6           0.000463073    0.000140748   -0.000231488
      3        6           0.000220157   -0.000563444   -0.000013619
      4        6          -0.000731759    0.000085638    0.000110438
      5        6           0.000335357   -0.000033089    0.000308374
      6        7           0.000213625   -0.001046355    0.002323822
      7        8          -0.000149196   -0.000111808   -0.000186132
      8        8           0.000293742   -0.000191999    0.000837562
      9        1           0.000135327   -0.000087442    0.000039418
     10        1          -0.000185861   -0.000053232   -0.000055817
     11        1          -0.000288572    0.000127521   -0.000071908
     12        1          -0.000091134    0.000178941   -0.000190938
     13        1          -0.000236046    0.000007781   -0.000057619
     14        1           0.000093218    0.000001347   -0.000322940
     15        1           0.000201816    0.000764084    0.000004280
     16        1           0.000320363   -0.000122562    0.000179012
     17        6           0.000968698   -0.000788836    0.000783361
     18        6           0.000306440    0.000323848   -0.000545513
     19        8          -0.000247271    0.000549972    0.000140218
     20        8          -0.000166834    0.000602051   -0.000075865
     21        1          -0.000019053    0.000004579   -0.000205773
     22        7           0.000060493   -0.000397745    0.000809014
     23        6           0.000065728   -0.000065773    0.000243566
     24        1           0.000122399   -0.000142282    0.000072685
     25        6          -0.000009853    0.000127165   -0.000278301
     26        1           0.000094836   -0.000170879   -0.000279628
     27        1          -0.000087142    0.000458390   -0.000340854
     28        6           0.000095826   -0.000104257    0.000079596
     29        1           0.000200273    0.000063305    0.000319885
     30        1          -0.000332870   -0.000174291    0.000152533
     31        1          -0.000470273    0.000306004   -0.000315177
     32        1           0.000053255   -0.000068134   -0.000224313
     33        1          -0.000043734    0.000015688   -0.000012733
     34       29          -0.000665025   -0.000308428   -0.000647602
     35       17           0.000056403   -0.000152407   -0.000111494
     36        8          -0.000712116    0.001081980    0.000299334
     37        8          -0.002043471    0.000743355    0.000357195
     38        1           0.000517850   -0.000093783   -0.000018884
     39        1           0.000367417   -0.000554552    0.000340930
     40        1           0.000478007    0.000166562    0.000000956
     41        1           0.000323683   -0.000265786    0.000343786
     42        1           0.000617027   -0.000131447   -0.003206710
     43        1          -0.000480147    0.000178660   -0.000125261
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003206710 RMS     0.000528657
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 05:35:56 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.005605902 RMS     0.000695258
 Search for a local minimum.
 Step number   9 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .69526D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0 -1  0 -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00163  -0.00039   0.00007   0.00050   0.00057
     Eigenvalues ---    0.00140   0.00169   0.00276   0.00320   0.00350
     Eigenvalues ---    0.00419   0.00597   0.00641   0.00810   0.00903
     Eigenvalues ---    0.01108   0.01305   0.01390   0.01617   0.01828
     Eigenvalues ---    0.01888   0.01985   0.02001   0.02301   0.02425
     Eigenvalues ---    0.02802   0.03293   0.03471   0.03672   0.04034
     Eigenvalues ---    0.04042   0.04085   0.04124   0.04205   0.04294
     Eigenvalues ---    0.04306   0.04336   0.04454   0.04496   0.04569
     Eigenvalues ---    0.04786   0.04969   0.05048   0.05193   0.05252
     Eigenvalues ---    0.05328   0.05459   0.05786   0.06008   0.06061
     Eigenvalues ---    0.06413   0.06581   0.06668   0.06756   0.06802
     Eigenvalues ---    0.07023   0.07067   0.07232   0.07463   0.07811
     Eigenvalues ---    0.08150   0.09092   0.09391   0.09666   0.10070
     Eigenvalues ---    0.10243   0.10445   0.10516   0.10677   0.10993
     Eigenvalues ---    0.12206   0.13619   0.15776   0.15793   0.16608
     Eigenvalues ---    0.19528   0.21218   0.21792   0.23257   0.23677
     Eigenvalues ---    0.24282   0.24728   0.25423   0.25799   0.26398
     Eigenvalues ---    0.26701   0.28153   0.28583   0.30156   0.30878
     Eigenvalues ---    0.31481   0.32004   0.32700   0.35394   0.35745
     Eigenvalues ---    0.35929   0.36101   0.36143   0.36419   0.36523
     Eigenvalues ---    0.36586   0.36742   0.36973   0.37018   0.37039
     Eigenvalues ---    0.37143   0.37340   0.37713   0.39551   0.45671
     Eigenvalues ---    0.46241   0.46404   0.53286   0.53845   0.54187
     Eigenvalues ---    0.55288   0.55533   0.56785   0.57182   0.57820
     Eigenvalues ---    0.86865   0.90021   1.21837
 Eigenvalue     1 is  -1.63D-03 should be greater than     0.000000 Eigenvector:
                          D4        D6        D5        D9        D1
   1                    0.27832   0.26896   0.24787  -0.24066   0.22854
                          D3       D100       D2        D7        D10
   1                    0.21918  -0.20055   0.19809   0.19129  -0.19027
 Eigenvalue     2 is  -3.85D-04 should be greater than     0.000000 Eigenvector:
                          D61       D59       D60       D9        D10
   1                   -0.31587  -0.30244  -0.28702   0.23875   0.23630
                         D132       D1        D4        D2        D5
   1                    0.17264   0.17114   0.16889   0.16744   0.16520
 RFO step:  Lambda=-2.65689899D-03 EMin=-1.62904670D-03
 Quintic linear search produced a step of -0.33954.
 Maximum step size (   0.106) exceeded in Quadratic search.
    -- Step size scaled by   0.649
 Iteration  1 RMS(Cart)=  0.15356025 RMS(Int)=  0.00951255
 Iteration  2 RMS(Cart)=  0.07101318 RMS(Int)=  0.00089849
 Iteration  3 RMS(Cart)=  0.00207643 RMS(Int)=  0.00007073
 Iteration  4 RMS(Cart)=  0.00000101 RMS(Int)=  0.00007073
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007073
 ITry= 1 IFail=0 DXMaxC= 7.54D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84382  -0.00108  -0.00081   0.00065  -0.00016   2.84367
    R2        2.45495   0.00017   0.00016  -0.00052  -0.00036   2.45459
    R3        2.29921   0.00023  -0.00015   0.00012  -0.00003   2.29918
    R4        2.94112  -0.00048  -0.00026   0.00091   0.00061   2.94173
    R5        2.81677  -0.00079  -0.00109   0.00101  -0.00006   2.81671
    R6        2.04826  -0.00055   0.00052  -0.00157  -0.00105   2.04721
    R7        2.89644  -0.00005   0.00070  -0.00060   0.00007   2.89651
    R8        2.04650  -0.00028   0.00013  -0.00090  -0.00077   2.04573
    R9        2.04685   0.00023   0.00013   0.00041   0.00054   2.04738
   R10        2.86176   0.00014   0.00063   0.00025   0.00088   2.86264
   R11        2.04642   0.00008  -0.00022   0.00067   0.00045   2.04687
   R12        2.05064   0.00009  -0.00014   0.00058   0.00045   2.05109
   R13        2.83386   0.00000   0.00027   0.00296   0.00327   2.83713
   R14        2.04291  -0.00001   0.00022  -0.00048  -0.00026   2.04265
   R15        2.04660   0.00000  -0.00025   0.00005  -0.00019   2.04641
   R16        1.96732   0.00054  -0.00015  -0.00281  -0.00296   1.96436
   R17        1.91679  -0.00024   0.00025   0.00063   0.00088   1.91766
   R18        1.81662   0.00028  -0.00027  -0.00027  -0.00054   1.81608
   R19        3.78128  -0.00024  -0.00024   0.01015   0.00991   3.79118
   R20        2.83379   0.00084  -0.00012  -0.00087  -0.00099   2.83281
   R21        2.30293  -0.00038  -0.00014  -0.00121  -0.00136   2.30157
   R22        2.46063   0.00059   0.00056   0.00106   0.00162   2.46225
   R23        2.78428   0.00059  -0.00010   0.00169   0.00159   2.78587
   R24        2.87317   0.00032   0.00020   0.00204   0.00224   2.87541
   R25        2.05981   0.00001   0.00009   0.00006   0.00014   2.05996
   R26        1.82135  -0.00007  -0.00007  -0.00032  -0.00038   1.82096
   R27        2.81141  -0.00008  -0.00008  -0.00041  -0.00049   2.81092
   R28        1.91613   0.00008   0.00028   0.00090   0.00118   1.91730
   R29        3.79250  -0.00043   0.00058   0.00611   0.00669   3.79920
   R30        2.92581   0.00017  -0.00001  -0.00019  -0.00021   2.92560
   R31        2.04442  -0.00005  -0.00008  -0.00001  -0.00009   2.04434
   R32        2.04612   0.00013   0.00033  -0.00018   0.00015   2.04627
   R33        2.90955   0.00006   0.00076  -0.00057   0.00019   2.90974
   R34        2.04758   0.00004   0.00007   0.00010   0.00017   2.04775
   R35        2.05011  -0.00002  -0.00004  -0.00028  -0.00033   2.04978
   R36        2.05427  -0.00024   0.00032  -0.00007   0.00025   2.05452
   R37        2.04635   0.00003   0.00006  -0.00003   0.00002   2.04637
   R38        4.26799   0.00002  -0.00016  -0.00468  -0.00484   4.26315
   R39        3.89604  -0.00053   0.00154  -0.00422  -0.00268   3.89336
   R40        1.81041  -0.00005   0.00016   0.00014   0.00030   1.81071
   R41        1.81044  -0.00026   0.00001  -0.00051  -0.00050   1.80994
   R42        1.80638   0.00009   0.00011  -0.00030  -0.00019   1.80619
   R43        1.81902  -0.00037  -0.00040   0.00032  -0.00008   1.81894
   R44        3.28604   0.00127   0.00435   0.01627   0.02062   3.30666
    A1        2.07150   0.00195  -0.00110  -0.00492  -0.00617   2.06533
    A2        2.11786  -0.00481   0.00233  -0.00100   0.00117   2.11904
    A3        2.09361   0.00285  -0.00116   0.00520   0.00388   2.09750
    A4        1.98292  -0.00014   0.00557  -0.03033  -0.02469   1.95823
    A5        1.93741  -0.00174   0.00030   0.00294   0.00322   1.94062
    A6        1.89295   0.00110  -0.00397   0.01846   0.01449   1.90744
    A7        1.84012   0.00083   0.00114   0.00161   0.00265   1.84277
    A8        1.93163  -0.00032  -0.00121   0.00777   0.00660   1.93823
    A9        1.87600   0.00024  -0.00212   0.00042  -0.00174   1.87426
   A10        1.83202  -0.00075   0.00011  -0.00406  -0.00407   1.82795
   A11        1.89220   0.00011   0.00035   0.00260   0.00297   1.89517
   A12        1.95445   0.00043  -0.00087   0.00044  -0.00036   1.95408
   A13        1.94472   0.00062   0.00023   0.00174   0.00202   1.94674
   A14        1.95537  -0.00022  -0.00042   0.00045   0.00006   1.95543
   A15        1.88477  -0.00016   0.00058  -0.00105  -0.00050   1.88427
   A16        1.82026   0.00052   0.00097  -0.00514  -0.00427   1.81599
   A17        1.95433  -0.00009   0.00050  -0.00027   0.00025   1.95458
   A18        1.93332  -0.00030  -0.00057   0.00192   0.00138   1.93470
   A19        1.94773  -0.00009  -0.00001  -0.00095  -0.00092   1.94681
   A20        1.91839  -0.00021  -0.00025   0.00129   0.00105   1.91944
   A21        1.88973   0.00017  -0.00061   0.00296   0.00233   1.89206
   A22        1.78775  -0.00036   0.00136  -0.00369  -0.00239   1.78535
   A23        2.00967  -0.00006  -0.00009  -0.00054  -0.00063   2.00904
   A24        1.96480   0.00007  -0.00005  -0.00228  -0.00231   1.96249
   A25        1.89712   0.00007   0.00128  -0.00335  -0.00206   1.89506
   A26        1.88015   0.00021  -0.00074   0.00469   0.00396   1.88411
   A27        1.91514   0.00007  -0.00152   0.00487   0.00333   1.91847
   A28        1.85848  -0.00017  -0.00283   0.00376   0.00086   1.85934
   A29        1.97883  -0.00104  -0.00063  -0.00256  -0.00321   1.97561
   A30        1.93689   0.00034  -0.00064  -0.00451  -0.00519   1.93170
   A31        1.88300   0.00067   0.00461  -0.01605  -0.01144   1.87155
   A32        1.94779   0.00013   0.00116   0.01358   0.01479   1.96258
   A33        1.85971   0.00007  -0.00143   0.00578   0.00439   1.86411
   A34        2.01186  -0.00036   0.00155  -0.00873  -0.00719   2.00468
   A35        2.29582   0.00561  -0.01040   0.01428   0.00388   2.29970
   A36        2.10041   0.00083   0.00167   0.00067   0.00234   2.10275
   A37        2.01416  -0.00054  -0.00130  -0.00234  -0.00364   2.01052
   A38        2.16784  -0.00030  -0.00045   0.00160   0.00115   2.16900
   A39        1.89506   0.00048   0.00235   0.00209   0.00445   1.89951
   A40        2.12049  -0.00026   0.00046  -0.00392  -0.00345   2.11704
   A41        1.83497   0.00007  -0.00223   0.00205  -0.00020   1.83477
   A42        1.81495  -0.00009  -0.00052   0.00161   0.00109   1.81603
   A43        1.87557  -0.00024  -0.00022  -0.00042  -0.00064   1.87493
   A44        1.91195   0.00002   0.00019  -0.00116  -0.00098   1.91097
   A45        1.93773   0.00002  -0.00011   0.00185   0.00174   1.93947
   A46        1.81561   0.00007  -0.00144  -0.00381  -0.00529   1.81032
   A47        1.86583   0.00023   0.00113   0.00133   0.00246   1.86829
   A48        1.94560  -0.00059   0.00186   0.00065   0.00250   1.94810
   A49        1.84543  -0.00010  -0.00117   0.00366   0.00250   1.84793
   A50        2.22830   0.00033   0.00085  -0.00439  -0.00352   2.22478
   A51        1.73400   0.00012  -0.00119   0.00439   0.00319   1.73719
   A52        1.84097   0.00000  -0.00070   0.00178   0.00101   1.84198
   A53        1.89357  -0.00012   0.00024   0.00120   0.00145   1.89503
   A54        1.90180   0.00014  -0.00019  -0.00052  -0.00069   1.90112
   A55        1.98253   0.00027   0.00016   0.00224   0.00242   1.98495
   A56        1.95104  -0.00036   0.00058  -0.00678  -0.00618   1.94486
   A57        1.89148   0.00007  -0.00012   0.00215   0.00202   1.89350
   A58        1.84229   0.00014   0.00010   0.00016   0.00019   1.84248
   A59        1.95234   0.00006  -0.00049  -0.00064  -0.00111   1.95123
   A60        1.91611  -0.00012   0.00036   0.00057   0.00096   1.91707
   A61        1.95040  -0.00005  -0.00057  -0.00251  -0.00305   1.94735
   A62        1.92312  -0.00005   0.00076   0.00267   0.00344   1.92656
   A63        1.87993   0.00002  -0.00012  -0.00014  -0.00028   1.87965
   A64        1.76659   0.00005   0.00014   0.00215   0.00223   1.76882
   A65        1.91641   0.00011  -0.00017   0.00322   0.00308   1.91949
   A66        1.96847   0.00001  -0.00016  -0.00193  -0.00207   1.96640
   A67        1.94405  -0.00005   0.00032  -0.00187  -0.00155   1.94250
   A68        1.97406  -0.00003  -0.00035  -0.00046  -0.00078   1.97328
   A69        1.89246  -0.00008   0.00020  -0.00088  -0.00069   1.89177
   A70        2.78594  -0.00176   0.00850  -0.00884  -0.00079   2.78515
   A71        1.63064   0.00078  -0.00329   0.01827   0.01529   1.64593
   A72        1.57665  -0.00058  -0.00610  -0.03272  -0.03874   1.53791
   A73        1.65049   0.00004  -0.00202   0.00210  -0.00033   1.65016
   A74        1.60464   0.00057   0.00025   0.01061   0.01030   1.61495
   A75        2.62351   0.00013   0.02131   0.01309   0.03430   2.65781
   A76        2.09289   0.00007  -0.00094  -0.02023  -0.02111   2.07178
   A77        2.12597  -0.00062  -0.01500   0.01139  -0.00355   2.12242
   A78        1.87457   0.00013  -0.00240  -0.00127  -0.00359   1.87098
   A79        1.85613   0.00025  -0.00086   0.00486   0.00397   1.86009
   A80        2.10518  -0.00011  -0.00214   0.00864   0.00647   2.11165
   A81        2.00072  -0.00023  -0.00378   0.00964   0.00583   2.00655
   A82        2.78664   0.00227   0.01993  -0.04963  -0.02970   2.75694
    D1        1.40271  -0.00029  -0.04970   0.02012  -0.02957   1.37314
    D2       -2.81025  -0.00054  -0.04418   0.00376  -0.04042  -2.85067
    D3       -0.75300  -0.00059  -0.04898   0.01726  -0.03165  -0.78465
    D4       -1.71677   0.00020  -0.05404   0.05755   0.00347  -1.71330
    D5        0.35345  -0.00006  -0.04852   0.04119  -0.00738   0.34607
    D6        2.41071  -0.00011  -0.05332   0.05469   0.00139   2.41210
    D7        0.05960   0.00044  -0.00265   0.06997   0.06731   0.12691
    D8       -3.10379  -0.00014   0.00165   0.03299   0.03465  -3.06914
    D9       -2.88113  -0.00254   0.00243  -0.30109  -0.29873   3.10332
   D10        0.28285  -0.00203  -0.00196  -0.26307  -0.26496   0.01789
   D11        2.10466  -0.00145   0.01972  -0.06512  -0.04540   2.05926
   D12       -2.09850  -0.00107   0.02022  -0.06397  -0.04375  -2.14225
   D13       -0.02085  -0.00094   0.02064  -0.06332  -0.04267  -0.06352
   D14       -0.02063   0.00023   0.01515  -0.05182  -0.03669  -0.05732
   D15        2.05940   0.00060   0.01566  -0.05066  -0.03505   2.02436
   D16       -2.14613   0.00074   0.01607  -0.05002  -0.03396  -2.18010
   D17       -2.04407  -0.00035   0.01761  -0.05701  -0.03939  -2.08346
   D18        0.03596   0.00002   0.01811  -0.05586  -0.03775  -0.00178
   D19        2.11361   0.00016   0.01853  -0.05521  -0.03667   2.07695
   D20       -2.56304   0.00048  -0.01937   0.07238   0.05303  -2.51001
   D21       -0.49514   0.00061  -0.01590   0.05363   0.03773  -0.45741
   D22        1.59713   0.00023  -0.01863   0.05608   0.03747   1.63459
   D23       -0.40856  -0.00017  -0.01162   0.03812   0.02651  -0.38204
   D24        1.65934  -0.00004  -0.00816   0.01937   0.01122   1.67055
   D25       -2.53158  -0.00042  -0.01089   0.02181   0.01095  -2.52063
   D26        1.65263  -0.00001  -0.01346   0.04809   0.03464   1.68726
   D27       -2.56267   0.00012  -0.01000   0.02934   0.01934  -2.54332
   D28       -0.47040  -0.00026  -0.01273   0.03179   0.01908  -0.45132
   D29        0.43356  -0.00014  -0.01295   0.04682   0.03381   0.46737
   D30        2.54232   0.00001  -0.01209   0.04232   0.03020   2.57252
   D31       -1.62945  -0.00004  -0.01293   0.04726   0.03431  -1.59513
   D32       -1.61091  -0.00015  -0.01355   0.04520   0.03164  -1.57928
   D33        0.49785   0.00001  -0.01269   0.04071   0.02802   0.52587
   D34        2.60926  -0.00005  -0.01353   0.04565   0.03214   2.64140
   D35        2.55846  -0.00023  -0.01417   0.04500   0.03080   2.58926
   D36       -1.61596  -0.00007  -0.01331   0.04051   0.02718  -1.58878
   D37        0.49545  -0.00013  -0.01415   0.04545   0.03130   0.52675
   D38       -0.68066   0.00007   0.00544  -0.02350  -0.01806  -0.69872
   D39       -2.73632   0.00025   0.00305  -0.01678  -0.01372  -2.75004
   D40        1.33381   0.00014   0.00531  -0.02111  -0.01579   1.31801
   D41       -2.79382  -0.00009   0.00424  -0.01949  -0.01525  -2.80908
   D42        1.43371   0.00009   0.00185  -0.01278  -0.01092   1.42279
   D43       -0.77936  -0.00001   0.00412  -0.01710  -0.01299  -0.79234
   D44        1.39255  -0.00010   0.00519  -0.02346  -0.01829   1.37425
   D45       -0.66311   0.00008   0.00280  -0.01675  -0.01395  -0.67706
   D46       -2.87617  -0.00003   0.00506  -0.02107  -0.01603  -2.89220
   D47        0.68195  -0.00023   0.00373  -0.00972  -0.00598   0.67597
   D48       -1.44783   0.00073   0.00356   0.00003   0.00357  -1.44426
   D49        2.79803   0.00016   0.00181  -0.00488  -0.00303   2.79500
   D50        2.81602  -0.00046   0.00498  -0.01393  -0.00895   2.80706
   D51        0.68623   0.00050   0.00480  -0.00418   0.00059   0.68683
   D52       -1.35109  -0.00007   0.00305  -0.00908  -0.00600  -1.35709
   D53       -1.39309  -0.00023   0.00345  -0.00734  -0.00389  -1.39697
   D54        2.76031   0.00073   0.00328   0.00241   0.00566   2.76598
   D55        0.72299   0.00016   0.00153  -0.00250  -0.00093   0.72206
   D56       -2.13595   0.00021   0.01421  -0.07262  -0.05843  -2.19438
   D57       -0.08228  -0.00016   0.01336  -0.08002  -0.06666  -0.14894
   D58        2.01152   0.00038   0.01640  -0.06940  -0.05297   1.95855
   D59       -3.07253  -0.00061  -0.01229   0.14124   0.12891  -2.94363
   D60        1.23885  -0.00091  -0.00610   0.09149   0.08542   1.32427
   D61       -1.38855  -0.00106  -0.02655   0.08045   0.05392  -1.33463
   D62        0.47330  -0.00007  -0.00431  -0.02098  -0.02528   0.44802
   D63        2.57350   0.00005  -0.00254  -0.01978  -0.02232   2.55118
   D64       -1.52970  -0.00004  -0.00401  -0.02246  -0.02647  -1.55617
   D65       -2.70877  -0.00031  -0.00617  -0.02273  -0.02889  -2.73766
   D66       -0.60857  -0.00020  -0.00440  -0.02153  -0.02593  -0.63450
   D67        1.57142  -0.00029  -0.00587  -0.02421  -0.03008   1.54134
   D68       -3.08574   0.00028   0.00194   0.00330   0.00524  -3.08049
   D69        0.01362   0.00005   0.00006   0.00145   0.00150   0.01512
   D70        3.04973  -0.00023   0.00640  -0.00016   0.00623   3.05596
   D71        1.10200  -0.00024   0.00788  -0.00314   0.00474   1.10674
   D72       -0.77563  -0.00023   0.00787  -0.00922  -0.00135  -0.77698
   D73        0.76907  -0.00015   0.00472   0.00228   0.00697   0.77604
   D74       -1.17866  -0.00016   0.00620  -0.00070   0.00549  -1.17317
   D75       -3.05629  -0.00015   0.00619  -0.00677  -0.00060  -3.05690
   D76       -1.25712  -0.00003   0.00484   0.00302   0.00784  -1.24928
   D77        3.07833  -0.00004   0.00632   0.00004   0.00636   3.08469
   D78        1.20070  -0.00003   0.00630  -0.00604   0.00027   1.20097
   D79       -2.86770  -0.00008  -0.00231   0.00615   0.00384  -2.86386
   D80       -0.81154  -0.00006  -0.00195   0.00645   0.00451  -0.80704
   D81        1.30107  -0.00008  -0.00191   0.00631   0.00441   1.30548
   D82       -0.72918   0.00032   0.00074   0.00773   0.00848  -0.72070
   D83        1.32697   0.00034   0.00111   0.00803   0.00914   1.33611
   D84       -2.84360   0.00032   0.00114   0.00789   0.00905  -2.83455
   D85        1.27132   0.00001   0.00031   0.00755   0.00786   1.27918
   D86       -2.95571   0.00002   0.00068   0.00785   0.00853  -2.94719
   D87       -0.84310   0.00001   0.00072   0.00772   0.00843  -0.83467
   D88       -0.48414  -0.00006  -0.00814  -0.01275  -0.02087  -0.50501
   D89       -2.61414  -0.00032  -0.00805  -0.01706  -0.02509  -2.63923
   D90        1.61302  -0.00041  -0.00794  -0.02001  -0.02794   1.58508
   D91        1.47836   0.00018  -0.00792  -0.01141  -0.01934   1.45902
   D92       -0.65164  -0.00007  -0.00784  -0.01572  -0.02356  -0.67520
   D93       -2.70766  -0.00016  -0.00773  -0.01867  -0.02642  -2.73408
   D94       -2.78863   0.00048  -0.01022  -0.00447  -0.01470  -2.80333
   D95        1.36455   0.00022  -0.01013  -0.00878  -0.01892   1.34564
   D96       -0.69147   0.00013  -0.01003  -0.01173  -0.02177  -0.71324
   D97        0.66823  -0.00031   0.01247  -0.06022  -0.04772   0.62051
   D98        2.63675   0.00010   0.00616  -0.00781  -0.00163   2.63511
   D99       -1.01075   0.00038   0.02767   0.00847   0.03614  -0.97461
   D100       2.92420  -0.00059   0.01344  -0.07084  -0.05739   2.86681
   D101      -1.39048  -0.00018   0.00713  -0.01842  -0.01130  -1.40178
   D102       1.24522   0.00009   0.02864  -0.00215   0.02647   1.27169
   D103      -1.29393  -0.00042   0.01117  -0.06412  -0.05295  -1.34688
   D104       0.67458  -0.00001   0.00485  -0.01170  -0.00686   0.66773
   D105      -2.97291   0.00027   0.02636   0.00457   0.03092  -2.94199
   D106       0.02884   0.00021   0.00859   0.01825   0.02686   0.05570
   D107      -2.09600   0.00014   0.00950   0.02159   0.03110  -2.06489
   D108       2.10121   0.00017   0.00973   0.02179   0.03153   2.13274
   D109       2.10040   0.00022   0.00852   0.02213   0.03064   2.13105
   D110      -0.02443   0.00015   0.00943   0.02546   0.03489   0.01046
   D111      -2.11041   0.00018   0.00966   0.02567   0.03531  -2.07510
   D112      -2.03563   0.00023   0.00893   0.02140   0.03033  -2.00529
   D113       2.12272   0.00016   0.00984   0.02473   0.03458   2.15730
   D114       0.03674   0.00019   0.01007   0.02493   0.03500   0.07175
   D115       0.41702  -0.00022  -0.00567  -0.01599  -0.02165   0.39537
   D116      -1.61896  -0.00036  -0.00569  -0.02008  -0.02575  -1.64471
   D117       2.52750  -0.00019  -0.00594  -0.01718  -0.02312   2.50438
   D118       2.54310  -0.00009  -0.00653  -0.01811  -0.02463   2.51847
   D119       0.50713  -0.00023  -0.00655  -0.02219  -0.02874   0.47839
   D120      -1.62960  -0.00006  -0.00680  -0.01930  -0.02611  -1.65571
   D121      -1.65068  -0.00014  -0.00655  -0.01814  -0.02468  -1.67535
   D122       2.59654  -0.00027  -0.00657  -0.02223  -0.02878   2.56776
   D123       0.45981  -0.00010  -0.00682  -0.01933  -0.02615   0.43366
   D124       1.97691   0.00050  -0.03024  -0.02697  -0.05752   1.91940
   D125      -0.46174   0.00111  -0.00201  -0.00976  -0.01206  -0.47380
   D126      -1.51817  -0.00128  -0.02225  -0.03843  -0.06057  -1.57873
   D127       2.32636  -0.00067   0.00598  -0.02123  -0.01511   2.31125
   D128       0.27470  -0.00010  -0.01597  -0.00929  -0.02511   0.24959
   D129      -2.16395   0.00051   0.01226   0.00791   0.02035  -2.14360
   D130      -2.37231   0.00012   0.00710  -0.02557  -0.01849  -2.39080
   D131      -1.27671   0.00063   0.05971  -0.01204   0.04768  -1.22902
   D132       2.75260   0.00061   0.06748  -0.03996   0.02750   2.78010
         Item               Value     Threshold  Converged?
 Maximum Force            0.005606     0.000450     NO 
 RMS     Force            0.000695     0.000300     NO 
 Maximum Displacement     0.754055     0.001800     NO 
 RMS     Displacement     0.217629     0.001200     NO 
 Predicted change in Energy=-1.331805D-03
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 05:35:57 2022, MaxMem=  1073741824 cpu:         6.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.165428   -1.229962   -0.323847
      2          6           0        3.591130   -0.780746   -0.150606
      3          6           0        4.142985   -0.071757   -1.421863
      4          6           0        4.473582    1.352364   -0.961463
      5          6           0        4.759505    1.203261    0.518662
      6          7           0        3.711396    0.218243    0.949060
      7          8           0        1.939157   -2.317110   -0.997708
      8          8           0        1.236361   -0.569618    0.101684
      9          1           0        5.324359    1.762744   -1.491555
     10          1           0        3.625575    2.013209   -1.110569
     11          1           0        5.029027   -0.598087   -1.753267
     12          1           0        3.425954   -0.080285   -2.234028
     13          1           0        4.643569    2.106196    1.101468
     14          1           0        5.730120    0.762763    0.709895
     15          1           0        4.204658   -1.632482    0.117247
     16          1           0        2.725918   -2.811383   -1.243230
     17          6           0       -1.996479    1.853767    0.471818
     18          6           0       -3.005142    0.973628   -0.202810
     19          8           0       -0.895308    1.421683    0.761818
     20          8           0       -2.374459    3.086180    0.661585
     21          1           0       -1.664974    3.611427    1.047970
     22          7           0       -2.714083   -0.431039    0.137068
     23          6           0       -3.838570   -1.183838   -0.480514
     24          1           0       -2.834536   -0.525442    1.140054
     25          6           0       -5.038925   -0.206127   -0.485540
     26          1           0       -4.010898   -2.081776    0.097705
     27          1           0       -3.558312   -1.471453   -1.486134
     28          6           0       -4.493889    1.120190    0.075449
     29          1           0       -5.865022   -0.580158    0.107678
     30          1           0       -5.397288   -0.068383   -1.500021
     31          1           0       -4.665908    1.196390    1.146250
     32          1           0       -4.923959    1.991531   -0.402521
     33          1           0       -2.820852    1.096151   -1.270192
     34         29           0       -0.749529   -0.834927   -0.001856
     35         17           0       -0.787030   -2.449444    1.573354
     36          8           0       -0.664053   -0.198433   -1.959484
     37          8           0        1.799131    2.150477    1.301359
     38          1           0       -0.816985   -0.836352   -2.657903
     39          1           0        0.021943    0.396348   -2.264411
     40          1           0        1.869980    2.716351    2.068374
     41          1           0        0.860672    1.980757    1.171082
     42          1           0        2.835406    0.753034    1.113964
     43          1           0        3.945315   -0.238790    1.824382
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504803   0.000000
     3  C    2.541222   1.556697   0.000000
     4  C    3.521723   2.446706   1.532769   0.000000
     5  C    3.655083   2.397770   2.402375   1.514845   0.000000
     6  N    2.471358   1.490540   2.427272   2.348884   1.501345
     7  O    1.298914   2.409774   3.174646   4.459783   4.758860
     8  O    1.216675   2.377638   3.319266   3.912019   3.966045
     9  H    4.505405   3.357316   2.183093   1.083158   2.161725
    10  H    3.642680   2.954471   2.170646   1.085388   2.143877
    11  H    3.262315   2.160887   1.082553   2.177092   2.911899
    12  H    2.561147   2.204218   1.083429   2.183902   3.317100
    13  H    4.393479   3.318094   3.370647   2.202917   1.080924
    14  H    4.212672   2.774556   2.785644   2.172545   1.082913
    15  H    2.124864   1.083336   2.192835   3.185159   2.917263
    16  H    1.913193   2.462907   3.089586   4.524435   4.832919
    17  C    5.240605   6.208820   6.707212   6.645855   6.787391
    18  C    5.621855   6.825786   7.326298   7.526641   7.801475
    19  O    4.192612   5.080486   5.690626   5.639103   5.664251
    20  O    6.341193   7.155489   7.535941   7.248178   7.379652
    21  H    6.323995   6.953732   7.307414   6.842738   6.881378
    22  N    4.965919   6.321453   7.041217   7.486644   7.659705
    23  C    6.006219   7.447936   8.113450   8.703764   8.979058
    24  H    5.257281   6.558976   7.446815   7.832696   7.813067
    25  C    7.278536   8.655647   9.230506   9.651072   9.950077
    26  H    6.249024   7.716551   8.534346   9.214204   9.374894
    27  H    5.845548   7.305835   7.827723   8.529979   8.964340
    28  C    7.073130   8.308562   8.846371   9.030207   9.264376
    29  H    8.068246   9.461805  10.136971  10.571871  10.781005
    30  H    7.741274   9.117019   9.540594   9.987124  10.433245
    31  H    7.396995   8.588922   9.262829   9.380676   9.446287
    32  H    7.787402   8.958556   9.354448   9.435822   9.759070
    33  H    5.582953   6.774196   7.062722   7.305459   7.789306
    34  Cu   2.959173   4.343545   5.151266   5.743342   5.897000
    35  Cl   3.715309   4.992482   6.239373   6.968004   6.724483
    36  O    3.427145   4.660227   4.838667   5.458600   6.125434
    37  O    3.768666   3.729817   4.224679   3.593054   3.205253
    38  H    3.807563   5.071598   5.168530   5.971473   6.734080
    39  H    3.317409   4.311939   4.232257   4.735899   5.553477
    40  H    4.624219   4.485077   5.012171   4.221270   3.611150
    41  H    3.774377   4.102214   4.659373   4.242139   4.028778
    42  H    2.539379   2.126673   2.969927   2.711128   2.063794
    43  H    2.960626   2.078399   3.256545   3.251426   2.108867
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.654963   0.000000
     8  O    2.732136   2.180898   0.000000
     9  H    3.308132   5.324349   4.968909   0.000000
    10  H    2.733375   4.648485   3.721410   1.758906   0.000000
    11  H    3.115304   3.615688   4.222081   2.393583   3.033415
    12  H    3.209774   2.956762   3.238721   2.748084   2.384267
    13  H    2.111052   5.593391   4.446191   2.702813   2.436814
    14  H    2.104507   5.174256   4.726418   2.451731   3.050707
    15  H    2.088159   2.616168   3.152890   3.920400   3.890236
    16  H    3.867291   0.961030   3.008835   5.266518   4.909550
    17  C    5.956721   5.919878   4.057221   7.580091   5.842675
    18  C    6.856332   5.992238   4.523790   8.465469   6.772826
    19  O    4.764981   5.010858   2.990831   6.624067   4.928906
    20  O    6.733894   7.110280   5.168788   8.103043   6.347614
    21  H    6.358367   7.233403   5.176324   7.662740   5.933253
    22  N    6.509046   5.147585   3.953033   8.490092   6.908127
    23  C    7.810985   5.910493   5.145011   9.678007   8.144417
    24  H    6.590810   5.528856   4.201472   8.872922   7.296786
    25  C    8.877290   7.308365   6.313175  10.596518   8.966029
    26  H    8.102389   6.054624   5.460802  10.220230   8.748974
    27  H    7.850726   5.583535   5.130630   9.453143   7.993257
    28  C    8.300808   7.372299   5.974270   9.963252   8.254079
    29  H    9.646406   8.071190   7.101393  11.543353   9.913683
    30  H    9.436539   7.689768   6.842660  10.876894   9.268050
    31  H    8.436520   7.782553   6.248735  10.348151   8.631867
    32  H    8.918558   8.125331   6.690534  10.308558   8.578831
    33  H    6.954571   5.863641   4.595411   8.175440   6.513286
    34  Cu   4.681160   3.227634   2.006207   6.771944   5.336915
    35  Cl   5.267080   3.749662   3.129484   8.030272   6.825672
    36  O    5.270465   3.491491   2.828032   6.318723   4.900299
    37  O    2.741240   5.026396   3.025698   4.514193   3.028553
    38  H    5.884606   3.541923   3.450028   6.769917   5.500053
    39  H    4.895935   3.555715   2.829541   5.529916   4.114822
    40  H    3.299124   5.894181   3.881615   5.051257   3.698945
    41  H    3.358924   4.933401   2.790908   5.202083   3.584922
    42  H    1.039496   3.832520   2.308910   3.742076   2.675996
    43  H    1.014784   4.038350   3.227316   4.111368   3.713176
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751882   0.000000
    13  H    3.951106   4.169990   0.000000
    14  H    2.900106   3.832309   1.771647   0.000000
    15  H    2.290934   2.923045   3.890893   2.900942   0.000000
    16  H    3.234676   2.988416   5.775602   5.061072   2.329674
    17  C    7.766615   6.361206   6.674610   7.806875   7.122763
    18  C    8.331991   6.826096   7.841342   8.785346   7.673035
    19  O    6.745581   5.468483   5.591339   6.658315   5.979386
    20  O    8.614925   7.214975   7.099760   8.431180   8.114608
    21  H    8.389075   7.093504   6.485853   7.931998   7.925744
    22  N    7.972266   6.591297   7.842364   8.547389   7.022311
    23  C    8.977598   7.554201   9.234374   9.836978   8.077878
    24  H    8.379273   7.125752   7.927740   8.671669   7.198746
    25  C   10.155019   8.644492  10.080483  10.878426   9.372389
    26  H    9.345997   8.046721   9.666770  10.166297   8.227856
    27  H    8.635769   7.160633   9.314833   9.802511   7.928459
    28  C    9.847975   8.336591   9.247598  10.249909   9.123798
    29  H   11.051866   9.594567  10.891951  11.688174  10.124522
    30  H   10.442833   8.853729  10.597894  11.375137   9.862015
    31  H   10.277116   8.861965   9.353936  10.414213   9.367407
    32  H   10.372684   8.795902   9.685697  10.782242   9.835410
    33  H    8.045148   6.429275   7.896996   8.783565   7.663434
    34  Cu   6.042784   4.794449   6.241237   6.711561   5.019388
    35  Cl   6.951291   6.152911   7.104079   7.316903   5.263519
    36  O    5.710815   4.100914   6.546113   6.995351   5.483946
    37  O    5.226621   4.485735   2.851797   4.210493   4.636752
    38  H    5.920388   4.330571   7.253214   7.534177   5.792425
    39  H    5.130405   3.437353   5.967591   6.447018   5.223367
    40  H    5.964060   5.362172   2.999999   4.534606   5.307539
    41  H    5.707664   4.735329   3.785616   5.040607   5.034711
    42  H    3.854674   3.500317   2.258463   2.922796   2.925575
    43  H    3.755410   4.094577   2.551299   2.330391   2.218997
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.856096   0.000000
    18  C    6.946498   1.499057   0.000000
    19  O    5.920502   1.217938   2.362766   0.000000
    20  O    8.026420   1.302966   2.368083   2.229010   0.000000
    21  H    8.110612   1.879153   3.212241   2.338642   0.963612
    22  N    6.096300   2.418130   1.474219   2.670363   3.572295
    23  C    6.806110   3.677945   2.329458   4.122489   4.656292
    24  H    6.467165   2.609505   2.019802   2.773980   3.672113
    25  C    8.225220   3.796865   2.368128   4.623336   4.388001
    26  H    6.907613   4.436930   3.230688   4.735206   5.450106
    27  H    6.430082   4.162931   2.816263   4.529362   5.175541
    28  C    8.325971   2.632927   1.521603   3.675839   2.949687
    29  H    8.978172   4.584999   3.269490   5.397530   5.092433
    30  H    8.577673   4.375879   2.913915   5.253955   4.874556
    31  H    8.741336   2.830699   2.151216   3.796837   3.009476
    32  H    9.071681   3.058364   2.181254   4.232074   2.971620
    33  H    6.784999   2.070791   1.090082   2.818290   2.809136
    34  Cu   4.186421   3.001388   2.898111   2.386785   4.296002
    35  Cl   4.517184   4.603669   4.448843   3.956759   5.830470
    36  O    4.339635   3.449364   3.152828   3.175491   4.536978
    37  O    5.652781   3.896515   5.169966   2.842929   4.324778
    38  H    4.295836   4.292214   3.753870   4.098701   5.369449
    39  H    4.317851   3.699330   3.707653   3.324262   4.641054
    40  H    6.500400   4.271129   5.653510   3.321154   4.486768
    41  H    5.680903   2.944216   4.224502   1.887730   3.456533
    42  H    4.274743   4.997106   5.991207   3.806484   5.726335
    43  H    4.185142   6.443069   7.340866   5.226647   7.235127
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.274565   0.000000
    23  C    5.482276   1.487475   0.000000
    24  H    4.300005   1.014594   2.016881   0.000000
    25  C    5.320613   2.417254   1.548159   2.757508   0.000000
    26  H    6.230483   2.099573   1.081816   2.211898   2.216996
    27  H    5.986826   2.104749   1.082839   2.883688   2.189625
    28  C    3.892920   2.361740   2.459081   2.568061   1.539769
    29  H    6.007823   3.154602   2.194746   3.201974   1.083625
    30  H    5.827815   3.164043   2.170999   3.707640   1.084698
    31  H    3.853268   2.734336   2.999389   2.513696   2.183789
    32  H    3.917777   3.323185   3.356653   3.616681   2.202229
    33  H    3.610616   2.079445   2.618719   2.905002   2.689136
    34  Cu   4.659425   2.010448   3.145318   2.397289   4.362140
    35  Cl   6.146623   3.138536   3.889991   2.842853   5.229735
    36  O    4.955972   2.941472   3.638121   3.798035   4.616500
    37  O    3.768103   5.328124   6.787960   5.353264   7.450209
    38  H    5.851095   3.402224   3.740554   4.311804   4.789689
    39  H    4.914700   3.733297   4.536830   4.538673   5.398124
    40  H    3.786592   5.886394   7.368571   5.788218   7.924413
    41  H    3.008842   4.434504   5.901297   4.465038   6.506313
    42  H    5.331808   5.757880   7.129922   5.812351   8.092187
    43  H    6.848527   6.872523   8.172791   6.820327   9.276496
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756666   0.000000
    28  C    3.238264   3.167090   0.000000
    29  H    2.385945   2.942033   2.184542   0.000000
    30  H    2.920369   2.313144   2.170470   1.750824   0.000000
    31  H    3.503549   3.908146   1.087204   2.381728   3.022800
    32  H    4.204252   3.877044   1.082891   2.785586   2.381552
    33  H    3.658766   2.680124   2.147180   3.738383   2.836720
    34  Cu   3.493003   3.239986   4.224771   5.123005   4.943051
    35  Cl   3.564554   4.242280   5.359739   5.606107   6.030719
    36  O    4.356647   3.197088   4.532920   5.609719   4.757261
    37  O    7.288154   7.042066   6.493571   8.223168   8.034894
    38  H    4.398356   3.048158   4.981857   5.761662   4.786402
    39  H    5.290037   4.112495   5.137278   6.421583   5.492570
    40  H    7.841573   7.722602   6.856990   8.633745   8.561621
    41  H    6.433390   6.205318   5.532840   7.274894   7.106042
    42  H    7.479359   7.251792   7.411605   8.859315   8.676687
    43  H    8.347414   8.293575   8.725008   9.965255   9.917909
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.759981   0.000000
    33  H    3.041952   2.444917   0.000000
    34  Cu   4.558775   5.057200   3.102921   0.000000
    35  Cl   5.340432   6.382831   4.979300   2.255960   0.000000
    36  O    5.254137   5.036554   2.608228   2.060276   4.190837
    37  O    6.536901   6.937465   5.391542   4.136022   5.284078
    38  H    5.780816   5.472742   3.110593   2.656904   4.528410
    39  H    5.852232   5.520252   3.091873   2.688933   4.845762
    40  H    6.773361   7.265555   5.981218   4.874347   5.830110
    41  H    5.582020   5.994857   4.505105   3.449147   4.743778
    42  H    7.514474   8.002584   6.147779   4.076572   4.856845
    43  H    8.756299   9.412622   7.559065   5.072680   5.229253
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.713572   0.000000
    38  H    0.958185   5.607225   0.000000
    39  H    0.957777   4.353169   1.542137   0.000000
    40  H    5.580406   0.955795   6.494549   5.250778   0.000000
    41  H    4.107810   0.962540   5.041008   3.875103   1.537834
    42  H    4.753692   1.749808   5.485717   4.410920   2.386956
    43  H    5.963686   3.253960   6.567150   5.702147   3.619310
                   41         42         43
    41  H    0.000000
    42  H    2.325970   0.000000
    43  H    3.855932   1.649335   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.24D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.212025   -1.202756    0.189891
      2          6           0       -3.633783   -0.734400    0.036016
      3          6           0       -4.215092   -0.172346    1.366235
      4          6           0       -4.536307    1.295182    1.061988
      5          6           0       -4.788268    1.314447   -0.431632
      6          7           0       -3.729780    0.382439   -0.946412
      7          8           0       -2.000263   -2.359354    0.741811
      8          8           0       -1.274052   -0.500244   -0.137191
      9          1           0       -5.399301    1.644636    1.615480
     10          1           0       -3.692481    1.933527    1.303938
     11          1           0       -5.108017   -0.731157    1.615909
     12          1           0       -3.516767   -0.273653    2.188364
     13          1           0       -4.659833    2.277146   -0.906090
     14          1           0       -5.753895    0.900008   -0.693367
     15          1           0       -4.240321   -1.549431   -0.340085
     16          1           0       -2.792000   -2.876799    0.912050
     17          6           0        1.964337    1.943820   -0.157965
     18          6           0        2.958094    0.991469    0.435873
     19          8           0        0.870433    1.549106   -0.519835
     20          8           0        2.345504    3.189115   -0.198871
     21          1           0        1.644572    3.755815   -0.539597
     22          7           0        2.676053   -0.365401   -0.066800
     23          6           0        3.786796   -1.184991    0.487369
     24          1           0        2.819433   -0.346297   -1.071030
     25          6           0        4.985897   -0.216165    0.629954
     26          1           0        3.973029   -2.012289   -0.184362
     27          1           0        3.483917   -1.583695    1.447494
     28          6           0        4.452677    1.165898    0.209875
     29          1           0        5.825627   -0.522339    0.017292
     30          1           0        5.320910   -0.194329    1.661389
     31          1           0        4.649011    1.362074   -0.841305
     32          1           0        4.870994    1.977032    0.792734
     33          1           0        2.749402    0.993155    1.505790
     34         29           0        0.709183   -0.778977   -0.019064
     35         17           0        0.783972   -2.205611   -1.765053
     36          8           0        0.578538   -0.367169    1.995405
     37          8           0       -1.811614    2.338762   -1.034920
     38          1           0        0.716039   -1.080046    2.620718
     39          1           0       -0.114738    0.190617    2.349776
     40          1           0       -1.865427    2.987648   -1.734631
     41          1           0       -0.876227    2.153808   -0.903291
     42          1           0       -2.850710    0.930897   -1.029967
     43          1           0       -3.943285    0.027441   -1.872792
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4474969      0.1649142      0.1414055
 Leave Link  202 at Fri Jul  8 05:35:57 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2539.3307416021 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3103
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     239
 GePol: Fraction of low-weight points (<1% of avg)   =       7.70%
 GePol: Cavity surface area                          =    400.903 Ang**2
 GePol: Cavity volume                                =    430.703 Ang**3
 Leave Link  301 at Fri Jul  8 05:35:57 2022, MaxMem=  1073741824 cpu:         2.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.33D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.27D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 05:35:58 2022, MaxMem=  1073741824 cpu:        13.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 05:35:59 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999695    0.023842    0.005131   -0.003851 Ang=   2.83 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7531 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15798934056    
 Leave Link  401 at Fri Jul  8 05:36:04 2022, MaxMem=  1073741824 cpu:        74.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28885827.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   3101.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.08D-15 for   2814    880.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3101.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.51D-09 for   2552   2536.
 Iteration    2 A*A^-1 deviation from unit magnitude is 4.33D-15 for   1085.
 Iteration    2 A*A^-1 deviation from orthogonality  is 2.83D-15 for   2199    615.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for   2994.
 Iteration    2 A^-1*A deviation from orthogonality  is 1.17D-15 for   3062     83.
 E= -3055.43153939831    
 DIIS: error= 5.14D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.43153939831     IErMin= 1 ErrMin= 5.14D-02
 ErrMax= 5.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D+00 BMatP= 1.81D+00
 IDIUse=3 WtCom= 4.86D-01 WtEn= 5.14D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.48D-02 MaxDP=1.23D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.21D-02    CP:  1.18D+00
 E= -3053.72958703512     Delta-E=        1.701952363186 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 4.79D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.43153939831     IErMin= 2 ErrMin= 4.79D-02
 ErrMax= 4.79D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.53D+01 BMatP= 1.81D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.896D+00 0.104D+00
 Coeff:      0.896D+00 0.104D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.434 Goal=   None    Shift=    0.000
 RMSDP=1.34D-01 MaxDP=3.32D+01 DE= 1.70D+00 OVMax= 3.23D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.46D-02    CP:  1.03D+00 -1.17D-01
 E= -3055.51148384652     Delta-E=       -1.781896811400 Rises=F Damp=F
 DIIS: error= 1.10D-02 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.51148384652     IErMin= 3 ErrMin= 1.10D-02
 ErrMax= 1.10D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.72D-01 BMatP= 1.81D+00
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.551D-01 0.137D+00 0.808D+00
 Coeff:      0.551D-01 0.137D+00 0.808D+00
 Gap=     0.338 Goal=   None    Shift=    0.000
 Gap=     0.286 Goal=   None    Shift=    0.000
 RMSDP=2.10D-02 MaxDP=4.51D+00 DE=-1.78D+00 OVMax= 6.05D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.72D-03    CP:  8.66D-01  3.52D-02  6.11D-01
 E= -3055.56841075800     Delta-E=       -0.056926911479 Rises=F Damp=F
 DIIS: error= 2.33D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.56841075800     IErMin= 4 ErrMin= 2.33D-03
 ErrMax= 2.33D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.53D-02 BMatP= 5.72D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.309D-02 0.154D-01 0.198D+00 0.790D+00
 Coeff:     -0.309D-02 0.154D-01 0.198D+00 0.790D+00
 Gap=     0.331 Goal=   None    Shift=    0.000
 Gap=     0.282 Goal=   None    Shift=    0.000
 RMSDP=2.09D-03 MaxDP=4.39D-01 DE=-5.69D-02 OVMax= 8.37D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.18D-03    CP:  8.51D-01  2.27D-02  6.29D-01  9.82D-01
 E= -3055.57103114486     Delta-E=       -0.002620386861 Rises=F Damp=F
 DIIS: error= 7.74D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57103114486     IErMin= 5 ErrMin= 7.74D-04
 ErrMax= 7.74D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.96D-03 BMatP= 2.53D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.282D-02-0.415D-02 0.446D-01 0.344D+00 0.619D+00
 Coeff:     -0.282D-02-0.415D-02 0.446D-01 0.344D+00 0.619D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=9.58D-04 MaxDP=2.45D-01 DE=-2.62D-03 OVMax= 8.91D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.62D-04    CP:  8.59D-01  2.46D-02  6.24D-01  9.63D-01  8.30D-01
 E= -3055.57206597056     Delta-E=       -0.001034825696 Rises=F Damp=F
 DIIS: error= 3.28D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57206597056     IErMin= 6 ErrMin= 3.28D-04
 ErrMax= 3.28D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.61D-04 BMatP= 4.96D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.961D-03-0.216D-02 0.156D-01 0.141D-01 0.163D+00 0.811D+00
 Coeff:     -0.961D-03-0.216D-02 0.156D-01 0.141D-01 0.163D+00 0.811D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.288 Goal=   None    Shift=    0.000
 RMSDP=7.93D-04 MaxDP=1.61D-01 DE=-1.03D-03 OVMax= 3.88D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.90D-04    CP:  8.64D-01  1.79D-02  6.40D-01  9.24D-01  7.92D-01
                    CP:  1.28D+00
 E= -3055.57225139710     Delta-E=       -0.000185426539 Rises=F Damp=F
 DIIS: error= 2.74D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57225139710     IErMin= 7 ErrMin= 2.74D-04
 ErrMax= 2.74D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.32D-04 BMatP= 6.61D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.200D-04-0.352D-03 0.985D-03-0.642D-01-0.563D-01 0.278D+00
 Coeff-Com:  0.842D+00
 Coeff:     -0.200D-04-0.352D-03 0.985D-03-0.642D-01-0.563D-01 0.278D+00
 Coeff:      0.842D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.289 Goal=   None    Shift=    0.000
 RMSDP=3.25D-04 MaxDP=7.37D-02 DE=-1.85D-04 OVMax= 3.99D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.00D-04    CP:  8.66D-01  1.56D-02  6.47D-01  9.05D-01  7.82D-01
                    CP:  1.45D+00  1.63D+00
 E= -3055.57235076879     Delta-E=       -0.000099371693 Rises=F Damp=F
 DIIS: error= 2.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57235076879     IErMin= 8 ErrMin= 2.46D-04
 ErrMax= 2.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.01D-05 BMatP= 1.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.222D-03 0.350D-03-0.303D-02-0.245D-01-0.580D-01-0.134D+00
 Coeff-Com:  0.314D+00 0.905D+00
 Coeff:      0.222D-03 0.350D-03-0.303D-02-0.245D-01-0.580D-01-0.134D+00
 Coeff:      0.314D+00 0.905D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.81D-04 MaxDP=4.32D-02 DE=-9.94D-05 OVMax= 4.15D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.20D-05    CP:  8.66D-01  1.48D-02  6.52D-01  8.92D-01  7.69D-01
                    CP:  1.55D+00  2.08D+00  1.79D+00
 E= -3055.57242247623     Delta-E=       -0.000071707442 Rises=F Damp=F
 DIIS: error= 2.13D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57242247623     IErMin= 9 ErrMin= 2.13D-04
 ErrMax= 2.13D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.98D-05 BMatP= 5.01D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-03 0.293D-03-0.132D-02 0.113D-01-0.298D-02-0.143D+00
 Coeff-Com: -0.178D+00 0.282D+00 0.103D+01
 Coeff:      0.122D-03 0.293D-03-0.132D-02 0.113D-01-0.298D-02-0.143D+00
 Coeff:     -0.178D+00 0.282D+00 0.103D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.19D-04 MaxDP=3.09D-02 DE=-7.17D-05 OVMax= 4.53D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.02D-05    CP:  8.66D-01  1.47D-02  6.55D-01  8.84D-01  7.62D-01
                    CP:  1.59D+00  2.38D+00  2.43D+00  1.81D+00
 E= -3055.57248622754     Delta-E=       -0.000063751304 Rises=F Damp=F
 DIIS: error= 1.86D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57248622754     IErMin=10 ErrMin= 1.86D-04
 ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.04D-05 BMatP= 2.98D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-03-0.189D-03 0.210D-02 0.173D-01 0.434D-01 0.125D+00
 Coeff-Com: -0.279D+00-0.841D+00 0.220D-01 0.191D+01
 Coeff:     -0.147D-03-0.189D-03 0.210D-02 0.173D-01 0.434D-01 0.125D+00
 Coeff:     -0.279D+00-0.841D+00 0.220D-01 0.191D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.61D-04 MaxDP=3.28D-02 DE=-6.38D-05 OVMax= 9.55D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.44D-05    CP:  8.66D-01  1.44D-02  6.60D-01  8.75D-01  7.44D-01
                    CP:  1.57D+00  2.71D+00  3.00D+00  2.99D+00  2.62D+00
 E= -3055.57258405927     Delta-E=       -0.000097831733 Rises=F Damp=F
 DIIS: error= 1.25D-04 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57258405927     IErMin=11 ErrMin= 1.25D-04
 ErrMax= 1.25D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.13D-05 BMatP= 2.04D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-03-0.217D-03 0.102D-03-0.508D-02 0.704D-02 0.151D+00
 Coeff-Com:  0.880D-01-0.362D+00-0.858D+00 0.355D+00 0.162D+01
 Coeff:     -0.148D-03-0.217D-03 0.102D-03-0.508D-02 0.704D-02 0.151D+00
 Coeff:      0.880D-01-0.362D+00-0.858D+00 0.355D+00 0.162D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.07D-05 MaxDP=1.14D-02 DE=-9.78D-05 OVMax= 1.11D-02

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  5.28D-05    CP:  8.66D-01  1.44D-02  6.63D-01  8.76D-01  7.28D-01
                    CP:  1.51D+00  2.73D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00
 E= -3055.57264872550     Delta-E=       -0.000064666227 Rises=F Damp=F
 DIIS: error= 5.93D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57264872550     IErMin=12 ErrMin= 5.93D-05
 ErrMax= 5.93D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.82D-06 BMatP= 1.13D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.239D-05 0.565D-04-0.215D-02-0.962D-02-0.227D-01-0.851D-02
 Coeff-Com:  0.201D+00 0.369D+00-0.332D+00-0.975D+00 0.538D+00 0.124D+01
 Coeff:     -0.239D-05 0.565D-04-0.215D-02-0.962D-02-0.227D-01-0.851D-02
 Coeff:      0.201D+00 0.369D+00-0.332D+00-0.975D+00 0.538D+00 0.124D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.20D-05 MaxDP=1.85D-02 DE=-6.47D-05 OVMax= 7.48D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.39D-05    CP:  8.66D-01  1.44D-02  6.62D-01  8.82D-01  7.23D-01
                    CP:  1.45D+00  2.56D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.54D+00  1.75D+00
 E= -3055.57266706653     Delta-E=       -0.000018341034 Rises=F Damp=F
 DIIS: error= 1.94D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57266706653     IErMin=13 ErrMin= 1.94D-05
 ErrMax= 1.94D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.51D-07 BMatP= 4.82D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-04 0.475D-04-0.841D-03 0.793D-04-0.520D-02-0.284D-01
 Coeff-Com:  0.272D-01 0.143D+00 0.111D+00-0.293D+00-0.234D+00 0.295D+00
 Coeff-Com:  0.985D+00
 Coeff:      0.217D-04 0.475D-04-0.841D-03 0.793D-04-0.520D-02-0.284D-01
 Coeff:      0.272D-01 0.143D+00 0.111D+00-0.293D+00-0.234D+00 0.295D+00
 Coeff:      0.985D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.47D-05 MaxDP=1.04D-02 DE=-1.83D-05 OVMax= 2.06D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  7.18D-06    CP:  8.66D-01  1.44D-02  6.62D-01  8.86D-01  7.24D-01
                    CP:  1.44D+00  2.47D+00  2.95D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.93D+00  1.47D+00
 E= -3055.57266868397     Delta-E=       -0.000001617435 Rises=F Damp=F
 DIIS: error= 1.12D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57266868397     IErMin=14 ErrMin= 1.12D-05
 ErrMax= 1.12D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.11D-07 BMatP= 8.51D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.947D-05 0.811D-05 0.357D-04 0.146D-02 0.189D-02-0.645D-02
 Coeff-Com: -0.242D-01-0.224D-01 0.898D-01 0.740D-01-0.162D+00-0.121D+00
 Coeff-Com:  0.342D+00 0.827D+00
 Coeff:      0.947D-05 0.811D-05 0.357D-04 0.146D-02 0.189D-02-0.645D-02
 Coeff:     -0.242D-01-0.224D-01 0.898D-01 0.740D-01-0.162D+00-0.121D+00
 Coeff:      0.342D+00 0.827D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.72D-05 MaxDP=5.79D-03 DE=-1.62D-06 OVMax= 5.03D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.22D-06    CP:  8.66D-01  1.44D-02  6.61D-01  8.87D-01  7.27D-01
                    CP:  1.44D+00  2.44D+00  2.89D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.94D+00  1.55D+00  1.38D+00
 E= -3055.57266894816     Delta-E=       -0.000000264190 Rises=F Damp=F
 DIIS: error= 9.88D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57266894816     IErMin=15 ErrMin= 9.88D-06
 ErrMax= 9.88D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.01D-07 BMatP= 2.11D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.451D-06-0.662D-05 0.269D-03 0.103D-03 0.161D-02 0.592D-02
 Coeff-Com: -0.141D-01-0.466D-01-0.769D-02 0.102D+00 0.246D-01-0.118D+00
 Coeff-Com: -0.169D+00 0.267D+00 0.953D+00
 Coeff:     -0.451D-06-0.662D-05 0.269D-03 0.103D-03 0.161D-02 0.592D-02
 Coeff:     -0.141D-01-0.466D-01-0.769D-02 0.102D+00 0.246D-01-0.118D+00
 Coeff:     -0.169D+00 0.267D+00 0.953D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.58D-06 MaxDP=1.41D-03 DE=-2.64D-07 OVMax= 2.34D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.67D-06    CP:  8.66D-01  1.44D-02  6.61D-01  8.88D-01  7.28D-01
                    CP:  1.45D+00  2.44D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  2.62D+00  1.94D+00  1.57D+00  1.59D+00  1.40D+00
 E= -3055.57266911951     Delta-E=       -0.000000171351 Rises=F Damp=F
 DIIS: error= 8.65D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57266911951     IErMin=16 ErrMin= 8.65D-06
 ErrMax= 8.65D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.17D-08 BMatP= 1.01D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.192D-05-0.278D-05 0.424D-04-0.357D-03-0.347D-03 0.989D-03
 Coeff-Com:  0.459D-02 0.544D-02-0.203D-01-0.130D-01 0.392D-01 0.205D-01
 Coeff-Com: -0.104D+00-0.228D+00 0.781D-01 0.122D+01
 Coeff:     -0.192D-05-0.278D-05 0.424D-04-0.357D-03-0.347D-03 0.989D-03
 Coeff:      0.459D-02 0.544D-02-0.203D-01-0.130D-01 0.392D-01 0.205D-01
 Coeff:     -0.104D+00-0.228D+00 0.781D-01 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.13D-06 MaxDP=9.04D-04 DE=-1.71D-07 OVMax= 2.73D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.26D-06    CP:  8.66D-01  1.44D-02  6.61D-01  8.88D-01  7.28D-01
                    CP:  1.45D+00  2.44D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.93D+00  1.57D+00  1.66D+00  1.58D+00
                    CP:  2.17D+00
 E= -3055.57266927426     Delta-E=       -0.000000154748 Rises=F Damp=F
 DIIS: error= 7.00D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57266927426     IErMin=17 ErrMin= 7.00D-06
 ErrMax= 7.00D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.52D-08 BMatP= 6.17D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.178D-05 0.408D-05-0.310D-03-0.323D-03-0.211D-02-0.652D-02
 Coeff-Com:  0.211D-01 0.635D-01-0.252D-02-0.138D+00-0.104D-01 0.163D+00
 Coeff-Com:  0.151D+00-0.508D+00-0.120D+01 0.819D+00 0.165D+01
 Coeff:     -0.178D-05 0.408D-05-0.310D-03-0.323D-03-0.211D-02-0.652D-02
 Coeff:      0.211D-01 0.635D-01-0.252D-02-0.138D+00-0.104D-01 0.163D+00
 Coeff:      0.151D+00-0.508D+00-0.120D+01 0.819D+00 0.165D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.78D-06 MaxDP=1.43D-03 DE=-1.55D-07 OVMax= 6.09D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  3.22D-06    CP:  8.66D-01  1.45D-02  6.61D-01  8.88D-01  7.30D-01
                    CP:  1.45D+00  2.43D+00  2.85D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.92D+00  1.56D+00  1.63D+00  1.89D+00
                    CP:  3.00D+00  3.00D+00
 E= -3055.57266950721     Delta-E=       -0.000000232957 Rises=F Damp=F
 DIIS: error= 3.90D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57266950721     IErMin=18 ErrMin= 3.90D-06
 ErrMax= 3.90D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-08 BMatP= 4.52D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.739D-07 0.110D-05-0.104D-03 0.222D-03-0.880D-04-0.148D-02
 Coeff-Com:  0.102D-02 0.779D-02 0.103D-01-0.184D-01-0.211D-01 0.189D-01
 Coeff-Com:  0.790D-01 0.542D-01-0.218D+00-0.654D+00 0.253D+00 0.149D+01
 Coeff:     -0.739D-07 0.110D-05-0.104D-03 0.222D-03-0.880D-04-0.148D-02
 Coeff:      0.102D-02 0.779D-02 0.103D-01-0.184D-01-0.211D-01 0.189D-01
 Coeff:      0.790D-01 0.542D-01-0.218D+00-0.654D+00 0.253D+00 0.149D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.07D-05 MaxDP=1.65D-03 DE=-2.33D-07 OVMax= 5.12D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.57D-06    CP:  8.66D-01  1.46D-02  6.60D-01  8.87D-01  7.31D-01
                    CP:  1.45D+00  2.43D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.58D+00  1.92D+00  1.54D+00  1.55D+00  2.03D+00
                    CP:  3.00D+00  3.00D+00  2.31D+00
 E= -3055.57266959815     Delta-E=       -0.000000090939 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57266959815     IErMin=19 ErrMin= 1.27D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.21D-09 BMatP= 1.50D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.455D-06-0.592D-06 0.803D-04 0.395D-04 0.499D-03 0.153D-02
 Coeff-Com: -0.566D-02-0.173D-01 0.123D-02 0.359D-01 0.287D-02-0.419D-01
 Coeff-Com: -0.326D-01 0.152D+00 0.317D+00-0.326D+00-0.455D+00 0.219D+00
 Coeff-Com:  0.115D+01
 Coeff:      0.455D-06-0.592D-06 0.803D-04 0.395D-04 0.499D-03 0.153D-02
 Coeff:     -0.566D-02-0.173D-01 0.123D-02 0.359D-01 0.287D-02-0.419D-01
 Coeff:     -0.326D-01 0.152D+00 0.317D+00-0.326D+00-0.455D+00 0.219D+00
 Coeff:      0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.94D-06 MaxDP=7.82D-04 DE=-9.09D-08 OVMax= 1.77D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.89D-07    CP:  8.66D-01  1.46D-02  6.60D-01  8.87D-01  7.31D-01
                    CP:  1.45D+00  2.43D+00  2.86D+00  3.00D+00  3.00D+00
                    CP:  2.57D+00  1.92D+00  1.54D+00  1.51D+00  2.02D+00
                    CP:  3.00D+00  3.00D+00  2.77D+00  1.42D+00
 E= -3055.57266960830     Delta-E=       -0.000000010153 Rises=F Damp=F
 DIIS: error= 3.10D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960830     IErMin=20 ErrMin= 3.10D-07
 ErrMax= 3.10D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.84D-10 BMatP= 3.21D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.165D-07-0.510D-06 0.424D-04-0.389D-04 0.131D-03 0.693D-03
 Coeff-Com: -0.130D-02-0.515D-02-0.240D-02 0.114D-01 0.553D-02-0.132D-01
 Coeff-Com: -0.247D-01 0.201D-01 0.116D+00 0.677D-01-0.151D+00-0.263D+00
 Coeff-Com:  0.258D+00 0.982D+00
 Coeff:      0.165D-07-0.510D-06 0.424D-04-0.389D-04 0.131D-03 0.693D-03
 Coeff:     -0.130D-02-0.515D-02-0.240D-02 0.114D-01 0.553D-02-0.132D-01
 Coeff:     -0.247D-01 0.201D-01 0.116D+00 0.677D-01-0.151D+00-0.263D+00
 Coeff:      0.258D+00 0.982D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.36D-07 MaxDP=1.71D-04 DE=-1.02D-08 OVMax= 4.11D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57266960939     Delta-E=       -0.000000001089 Rises=F Damp=F
 DIIS: error= 2.07D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960939     IErMin=20 ErrMin= 2.07D-07
 ErrMax= 2.07D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.46D-10 BMatP= 5.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.424D-07-0.827D-05-0.104D-04-0.719D-04-0.141D-03 0.989D-03
 Coeff-Com:  0.267D-02-0.854D-03-0.520D-02 0.437D-03 0.596D-02 0.126D-02
 Coeff-Com: -0.299D-01-0.436D-01 0.935D-01 0.669D-01-0.120D+00-0.195D+00
 Coeff-Com:  0.240D+00 0.983D+00
 Coeff:     -0.424D-07-0.827D-05-0.104D-04-0.719D-04-0.141D-03 0.989D-03
 Coeff:      0.267D-02-0.854D-03-0.520D-02 0.437D-03 0.596D-02 0.126D-02
 Coeff:     -0.299D-01-0.436D-01 0.935D-01 0.669D-01-0.120D+00-0.195D+00
 Coeff:      0.240D+00 0.983D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.00D-07 MaxDP=1.87D-04 DE=-1.09D-09 OVMax= 1.10D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.41D-07    CP:  1.00D+00
 E= -3055.57266960956     Delta-E=       -0.000000000167 Rises=F Damp=F
 DIIS: error= 1.54D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960956     IErMin=20 ErrMin= 1.54D-07
 ErrMax= 1.54D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.73D-11 BMatP= 1.46D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.105D-04 0.509D-05-0.351D-04-0.135D-03 0.444D-03 0.141D-02
 Coeff-Com:  0.262D-03-0.308D-02-0.907D-03 0.360D-02 0.463D-02-0.102D-01
 Coeff-Com: -0.304D-01 0.118D-01 0.403D-01 0.159D-01-0.912D-01-0.114D+00
 Coeff-Com:  0.248D+00 0.923D+00
 Coeff:     -0.105D-04 0.509D-05-0.351D-04-0.135D-03 0.444D-03 0.141D-02
 Coeff:      0.262D-03-0.308D-02-0.907D-03 0.360D-02 0.463D-02-0.102D-01
 Coeff:     -0.304D-01 0.118D-01 0.403D-01 0.159D-01-0.912D-01-0.114D+00
 Coeff:      0.248D+00 0.923D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=1.17D-04 DE=-1.67D-10 OVMax= 3.00D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.21D-07    CP:  1.00D+00  1.40D+00
 E= -3055.57266960963     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 1.29D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960963     IErMin=20 ErrMin= 1.29D-07
 ErrMax= 1.29D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.47D-11 BMatP= 3.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.514D-06 0.983D-05 0.151D-04-0.208D-03-0.566D-03 0.265D-03
 Coeff-Com:  0.102D-02-0.229D-03-0.110D-02 0.423D-03 0.730D-02 0.770D-02
 Coeff-Com: -0.255D-01-0.139D-01 0.388D-01 0.440D-01-0.930D-01-0.260D+00
 Coeff-Com:  0.153D+00 0.114D+01
 Coeff:      0.514D-06 0.983D-05 0.151D-04-0.208D-03-0.566D-03 0.265D-03
 Coeff:      0.102D-02-0.229D-03-0.110D-02 0.423D-03 0.730D-02 0.770D-02
 Coeff:     -0.255D-01-0.139D-01 0.388D-01 0.440D-01-0.930D-01-0.260D+00
 Coeff:      0.153D+00 0.114D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.74D-07 MaxDP=9.97D-05 DE=-7.09D-11 OVMax= 3.70D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  4.78D-08    CP:  1.00D+00  1.58D+00  2.00D+00
 E= -3055.57266960966     Delta-E=       -0.000000000032 Rises=F Damp=F
 DIIS: error= 1.08D-07 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960966     IErMin=20 ErrMin= 1.08D-07
 ErrMax= 1.08D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.19D-12 BMatP= 1.47D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.149D-05-0.269D-04-0.327D-04 0.206D-04 0.388D-04 0.621D-04
 Coeff-Com: -0.606D-04-0.108D-03 0.151D-03 0.112D-02 0.162D-02-0.435D-02
 Coeff-Com: -0.268D-02 0.414D-02 0.141D-01 0.627D-02-0.718D-01-0.206D+00
 Coeff-Com:  0.108D+00 0.115D+01
 Coeff:     -0.149D-05-0.269D-04-0.327D-04 0.206D-04 0.388D-04 0.621D-04
 Coeff:     -0.606D-04-0.108D-03 0.151D-03 0.112D-02 0.162D-02-0.435D-02
 Coeff:     -0.268D-02 0.414D-02 0.141D-01 0.627D-02-0.718D-01-0.206D+00
 Coeff:      0.108D+00 0.115D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=9.78D-08 MaxDP=3.29D-05 DE=-3.18D-11 OVMax= 3.39D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.83D-08    CP:  1.00D+00  1.68D+00  2.39D+00  1.67D+00
 E= -3055.57266960974     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 9.19D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57266960974     IErMin=20 ErrMin= 9.19D-08
 ErrMax= 9.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.47D-12 BMatP= 7.19D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.174D-05 0.745D-04 0.212D-03-0.137D-03-0.350D-03 0.128D-03
 Coeff-Com:  0.364D-03-0.291D-03-0.310D-02-0.274D-02 0.111D-01 0.566D-02
 Coeff-Com: -0.172D-01-0.206D-01 0.430D-01 0.129D+00-0.708D-01-0.605D+00
 Coeff-Com: -0.328D-01 0.156D+01
 Coeff:      0.174D-05 0.745D-04 0.212D-03-0.137D-03-0.350D-03 0.128D-03
 Coeff:      0.364D-03-0.291D-03-0.310D-02-0.274D-02 0.111D-01 0.566D-02
 Coeff:     -0.172D-01-0.206D-01 0.430D-01 0.129D+00-0.708D-01-0.605D+00
 Coeff:     -0.328D-01 0.156D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.87D-07 MaxDP=5.99D-05 DE=-8.09D-11 OVMax= 4.65D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  1.73D+00  3.00D+00  2.75D+00  1.96D+00
 E= -3055.57266960966     Delta-E=        0.000000000084 Rises=F Damp=F
 DIIS: error= 6.75D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57266960974     IErMin=20 ErrMin= 6.75D-08
 ErrMax= 6.75D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.65D-12 BMatP= 4.47D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.423D-04 0.793D-04-0.608D-04-0.159D-03 0.117D-03 0.968D-04
 Coeff-Com: -0.373D-03-0.129D-02-0.269D-03 0.605D-02 0.692D-03-0.923D-02
 Coeff-Com: -0.748D-02 0.152D-01 0.590D-01 0.516D-01-0.195D+00-0.523D+00
 Coeff-Com:  0.344D+00 0.126D+01
 Coeff:      0.423D-04 0.793D-04-0.608D-04-0.159D-03 0.117D-03 0.968D-04
 Coeff:     -0.373D-03-0.129D-02-0.269D-03 0.605D-02 0.692D-03-0.923D-02
 Coeff:     -0.748D-02 0.152D-01 0.590D-01 0.516D-01-0.195D+00-0.523D+00
 Coeff:      0.344D+00 0.126D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.42D-07 MaxDP=4.79D-05 DE= 8.37D-11 OVMax= 4.03D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  5.88D-08    CP:  1.00D+00  1.80D+00  3.00D+00  3.00D+00  2.75D+00
                    CP:  2.54D+00
 E= -3055.57266960971     Delta-E=       -0.000000000049 Rises=F Damp=F
 DIIS: error= 4.81D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57266960974     IErMin=20 ErrMin= 4.81D-08
 ErrMax= 4.81D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.42D-12 BMatP= 2.65D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.978D-04 0.148D-04 0.713D-04-0.371D-04 0.450D-04 0.481D-03
 Coeff-Com:  0.137D-02-0.124D-03-0.648D-02-0.174D-02 0.122D-01 0.104D-01
 Coeff-Com: -0.341D-01-0.789D-01 0.827D-01 0.430D+00-0.742D-01-0.119D+01
 Coeff-Com:  0.105D-01 0.183D+01
 Coeff:     -0.978D-04 0.148D-04 0.713D-04-0.371D-04 0.450D-04 0.481D-03
 Coeff:      0.137D-02-0.124D-03-0.648D-02-0.174D-02 0.122D-01 0.104D-01
 Coeff:     -0.341D-01-0.789D-01 0.827D-01 0.430D+00-0.742D-01-0.119D+01
 Coeff:      0.105D-01 0.183D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.80D-07 MaxDP=5.82D-05 DE=-4.91D-11 OVMax= 5.38D-06

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  5.51D-08    CP:  1.00D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.49D+00
 E= -3055.57266960972     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 2.13D-08 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57266960974     IErMin=20 ErrMin= 2.13D-08
 ErrMax= 2.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.39D-13 BMatP= 1.42D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.576D-05-0.819D-05-0.332D-04 0.948D-04 0.212D-03-0.695D-04
 Coeff-Com: -0.124D-02-0.135D-02 0.186D-02 0.344D-02-0.230D-02-0.844D-02
 Coeff-Com: -0.108D-01 0.466D-02 0.899D-01 0.148D+00-0.278D+00-0.424D+00
 Coeff-Com:  0.263D+00 0.122D+01
 Coeff:     -0.576D-05-0.819D-05-0.332D-04 0.948D-04 0.212D-03-0.695D-04
 Coeff:     -0.124D-02-0.135D-02 0.186D-02 0.344D-02-0.230D-02-0.844D-02
 Coeff:     -0.108D-01 0.466D-02 0.899D-01 0.148D+00-0.278D+00-0.424D+00
 Coeff:      0.263D+00 0.122D+01
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.16D-07 MaxDP=3.84D-05 DE=-1.09D-11 OVMax= 2.56D-06

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.93D-08    CP:  1.00D+00  1.92D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.62D+00
 E= -3055.57266960945     Delta-E=        0.000000000268 Rises=F Damp=F
 DIIS: error= 8.41D-09 at cycle  29 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57266960974     IErMin=20 ErrMin= 8.41D-09
 ErrMax= 8.41D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.75D-13 BMatP= 4.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-04-0.337D-04-0.511D-04-0.100D-04 0.460D-04-0.738D-04
 Coeff-Com: -0.267D-03 0.601D-03 0.228D-03-0.159D-02 0.944D-03 0.412D-02
 Coeff-Com: -0.137D-01-0.290D-01 0.902D-01 0.105D+00-0.213D+00-0.331D+00
 Coeff-Com:  0.599D+00 0.788D+00
 Coeff:      0.365D-04-0.337D-04-0.511D-04-0.100D-04 0.460D-04-0.738D-04
 Coeff:     -0.267D-03 0.601D-03 0.228D-03-0.159D-02 0.944D-03 0.412D-02
 Coeff:     -0.137D-01-0.290D-01 0.902D-01 0.105D+00-0.213D+00-0.331D+00
 Coeff:      0.599D+00 0.788D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.39D-08 MaxDP=1.95D-05 DE= 2.68D-10 OVMax= 1.07D-06

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  7.51D-09    CP:  1.00D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.84D+00  1.77D+00
 E= -3055.57266960967     Delta-E=       -0.000000000216 Rises=F Damp=F
 DIIS: error= 2.89D-09 at cycle  30 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57266960974     IErMin=20 ErrMin= 2.89D-09
 ErrMax= 2.89D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.57D-14 BMatP= 1.75D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.215D-04-0.276D-04-0.123D-03-0.111D-03 0.287D-03 0.741D-03
 Coeff-Com: -0.102D-03-0.165D-02-0.382D-03 0.478D-02 0.699D-02-0.162D-01
 Coeff-Com: -0.520D-01 0.285D-01 0.155D+00-0.261D-01-0.259D+00 0.369D-01
 Coeff-Com:  0.308D+00 0.815D+00
 Coeff:      0.215D-04-0.276D-04-0.123D-03-0.111D-03 0.287D-03 0.741D-03
 Coeff:     -0.102D-03-0.165D-02-0.382D-03 0.478D-02 0.699D-02-0.162D-01
 Coeff:     -0.520D-01 0.285D-01 0.155D+00-0.261D-01-0.259D+00 0.369D-01
 Coeff:      0.308D+00 0.815D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.36D-08 MaxDP=4.92D-06 DE=-2.16D-10 OVMax= 2.82D-07

 Cycle  31  Pass 1  IDiag  1:
 RMSU=  1.60D-09    CP:  1.00D+00  1.97D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  1.89D+00  2.01D+00  1.18D+00
 E= -3055.57266960969     Delta-E=       -0.000000000025 Rises=F Damp=F
 DIIS: error= 1.82D-09 at cycle  31 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57266960974     IErMin=20 ErrMin= 1.82D-09
 ErrMax= 1.82D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.76D-15 BMatP= 3.57D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.150D-05 0.444D-05 0.127D-04 0.609D-04 0.262D-04-0.170D-03
 Coeff-Com: -0.115D-03 0.514D-03 0.208D-03-0.944D-03-0.641D-03-0.149D-03
 Coeff-Com: -0.522D-02 0.602D-02 0.150D-01 0.115D-01-0.751D-01-0.514D-01
 Coeff-Com:  0.160D+00 0.940D+00
 Coeff:      0.150D-05 0.444D-05 0.127D-04 0.609D-04 0.262D-04-0.170D-03
 Coeff:     -0.115D-03 0.514D-03 0.208D-03-0.944D-03-0.641D-03-0.149D-03
 Coeff:     -0.522D-02 0.602D-02 0.150D-01 0.115D-01-0.751D-01-0.514D-01
 Coeff:      0.160D+00 0.940D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.52D-09 MaxDP=7.61D-07 DE=-2.55D-11 OVMax= 5.22D-08

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -3055.57266961     A.U. after   31 cycles
            NFock= 31  Conv=0.25D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 <L.S>= 0.000000000000E+00
 KE= 3.044810115077D+03 PE=-1.227759299911D+04 EE= 3.637879472819D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 05:46:42 2022, MaxMem=  1073741824 cpu:     10167.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.13000920D+03


 **** Warning!!: The largest beta MO coefficient is  0.13272285D+03

 Leave Link  801 at Fri Jul  8 05:46:43 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 05:46:44 2022, MaxMem=  1073741824 cpu:        17.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 05:46:45 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     270
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 05:58:54 2022, MaxMem=  1073741824 cpu:     11631.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.49D+02 2.18D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 9.81D+00 4.05D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.96D-01 1.50D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.06D-03 5.38D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.70D-05 6.87D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 3.95D-07 5.50D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.33D-09 3.67D-06.
     39 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.31D-11 3.91D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.87D-13 2.53D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.07D-15 4.81D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.01D-13 3.47D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 5.97D-15 5.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.60D-14
 Solved reduced A of dimension   932 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.65 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 07:03:01 2022, MaxMem=  1073741824 cpu:     61381.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     270
 Leave Link  701 at Fri Jul  8 07:03:21 2022, MaxMem=  1073741824 cpu:       298.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 07:03:21 2022, MaxMem=  1073741824 cpu:         0.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 07:11:46 2022, MaxMem=  1073741824 cpu:      8074.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.47597418D+00 2.17972871D+00 2.67078371D+00
 Polarizability= 2.35210601D+02 3.90633209D+00 2.24142702D+02
                 2.31094107D+00 1.49811504D+00 1.96607787D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.001100887   -0.000158274   -0.000106902
      2        6          -0.000232660   -0.000088006    0.000303309
      3        6           0.000030217    0.000836523    0.000535313
      4        6           0.000198080   -0.000896283    0.000448751
      5        6           0.000021824   -0.000355012    0.000214774
      6        7           0.000411975   -0.000622388    0.000942405
      7        8          -0.000597208   -0.000487462    0.000485974
      8        8           0.000079150    0.000355116   -0.000585304
      9        1          -0.000096498   -0.000010888    0.000017327
     10        1           0.000029511   -0.000118145   -0.000023352
     11        1           0.000031347   -0.000040517    0.000083755
     12        1          -0.000044691   -0.000129188   -0.000104072
     13        1          -0.000122981   -0.000111338    0.000007484
     14        1           0.000010471   -0.000230076    0.000117761
     15        1          -0.000215959   -0.000009993   -0.000624379
     16        1           0.000093126    0.000080968   -0.000622098
     17        6          -0.000491940    0.000024619    0.000018207
     18        6           0.000011010   -0.000187385    0.000239803
     19        8           0.000088711   -0.000008695    0.000001107
     20        8          -0.000014097   -0.000094555   -0.000041332
     21        1          -0.000048829    0.000063489   -0.000034404
     22        7           0.000117199    0.000395045   -0.000031110
     23        6          -0.000368309   -0.000122082    0.000037402
     24        1           0.000083483    0.000165584   -0.000497687
     25        6          -0.000104653   -0.000135445    0.000264407
     26        1          -0.000006287   -0.000175604   -0.000315063
     27        1           0.000690553    0.000142990   -0.000100999
     28        6           0.000101989    0.000022256   -0.000059162
     29        1           0.000161667    0.000008074    0.000253757
     30        1          -0.000218251   -0.000140222    0.000064397
     31        1           0.000023512    0.000257717   -0.000303240
     32        1           0.000121697    0.000001579   -0.000149253
     33        1           0.000020201    0.000034806    0.000007955
     34       29           0.000266370   -0.000505230    0.000912903
     35       17           0.000018038    0.000082609   -0.000079815
     36        8          -0.001337691    0.000102494    0.000240496
     37        8          -0.000225063    0.000572642    0.000987575
     38        1          -0.000241164   -0.000137710   -0.000273150
     39        1           0.000372771    0.000334211    0.000284281
     40        1           0.000305008    0.000041343   -0.000120305
     41        1           0.000040506   -0.000116113    0.000114438
     42        1          -0.000375275   -0.000114497   -0.002221330
     43        1           0.000312253    0.001473044   -0.000290625
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002221330 RMS     0.000411818
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 07:11:46 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.002747541 RMS     0.000457397
 Search for a local minimum.
 Step number  10 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .45740D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -5.86D-04 DEPred=-1.33D-03 R= 4.40D-01
 Trust test= 4.40D-01 RLast= 5.43D-01 DXMaxT set to 1.06D-01
 ITU=  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---   -0.00044  -0.00012   0.00018   0.00067   0.00110
     Eigenvalues ---    0.00123   0.00281   0.00305   0.00373   0.00411
     Eigenvalues ---    0.00491   0.00557   0.00649   0.00909   0.01139
     Eigenvalues ---    0.01338   0.01457   0.01560   0.01722   0.01802
     Eigenvalues ---    0.01934   0.02025   0.02177   0.02290   0.02482
     Eigenvalues ---    0.02889   0.03230   0.03649   0.03980   0.04048
     Eigenvalues ---    0.04069   0.04100   0.04187   0.04296   0.04305
     Eigenvalues ---    0.04355   0.04434   0.04485   0.04548   0.04574
     Eigenvalues ---    0.04829   0.05039   0.05060   0.05198   0.05253
     Eigenvalues ---    0.05323   0.05437   0.05717   0.06030   0.06054
     Eigenvalues ---    0.06395   0.06505   0.06646   0.06730   0.06833
     Eigenvalues ---    0.06981   0.07085   0.07216   0.07516   0.08028
     Eigenvalues ---    0.08271   0.09258   0.09433   0.09739   0.10273
     Eigenvalues ---    0.10346   0.10373   0.10531   0.11169   0.12439
     Eigenvalues ---    0.12851   0.13920   0.15918   0.15999   0.17084
     Eigenvalues ---    0.19858   0.21453   0.21808   0.23337   0.23682
     Eigenvalues ---    0.24194   0.24776   0.25537   0.25800   0.26295
     Eigenvalues ---    0.26804   0.28408   0.29113   0.30048   0.30831
     Eigenvalues ---    0.31462   0.32139   0.33016   0.35358   0.35501
     Eigenvalues ---    0.35925   0.36109   0.36488   0.36527   0.36609
     Eigenvalues ---    0.36839   0.36967   0.36998   0.37081   0.37117
     Eigenvalues ---    0.37213   0.37415   0.37776   0.40015   0.45626
     Eigenvalues ---    0.46065   0.47479   0.53469   0.53873   0.54123
     Eigenvalues ---    0.55396   0.55907   0.56743   0.57084   0.57812
     Eigenvalues ---    0.87257   0.90212   1.57894
 Eigenvalue     1 is  -4.42D-04 should be greater than     0.000000 Eigenvector:
                         D124      D126      D128      D125      D127
   1                    0.41805   0.41007   0.39156   0.29617   0.28819
                         D129      D132      D131      D100      D101
   1                    0.26968  -0.15119  -0.13422   0.10473   0.10176
 Eigenvalue     2 is  -1.23D-04 should be greater than     0.000000 Eigenvector:
                          D61      D132      D131      D102      D105
   1                   -0.31673   0.28707   0.26500   0.25430   0.22729
                          D99       A75       D59       D56       D58
   1                    0.21976   0.21614  -0.17475   0.17263   0.16736
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.29964846D-03 EMin=-4.42080669D-04
 Quintic linear search produced a step of -0.24686.
 Maximum step size (   0.106) exceeded in Quadratic search.
    -- Step size scaled by   0.322
 Iteration  1 RMS(Cart)=  0.09965764 RMS(Int)=  0.00271567
 Iteration  2 RMS(Cart)=  0.00404180 RMS(Int)=  0.00005374
 Iteration  3 RMS(Cart)=  0.00001650 RMS(Int)=  0.00005190
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00005190
 ITry= 1 IFail=0 DXMaxC= 5.75D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84367   0.00017   0.00004  -0.00148  -0.00144   2.84223
    R2        2.45459   0.00048   0.00009   0.00044   0.00053   2.45512
    R3        2.29918   0.00061   0.00001   0.00000   0.00001   2.29919
    R4        2.94173  -0.00034  -0.00015  -0.00104  -0.00120   2.94053
    R5        2.81671   0.00061   0.00002  -0.00140  -0.00141   2.81531
    R6        2.04721  -0.00027   0.00026   0.00074   0.00100   2.04821
    R7        2.89651  -0.00079  -0.00002  -0.00059  -0.00059   2.89593
    R8        2.04573   0.00002   0.00019  -0.00024  -0.00005   2.04568
    R9        2.04738   0.00010  -0.00013   0.00011  -0.00002   2.04736
   R10        2.86264  -0.00056  -0.00022   0.00006  -0.00014   2.86250
   R11        2.04687  -0.00009  -0.00011  -0.00010  -0.00021   2.04666
   R12        2.05109  -0.00009  -0.00011  -0.00018  -0.00029   2.05080
   R13        2.83713  -0.00094  -0.00081  -0.00103  -0.00184   2.83529
   R14        2.04265  -0.00006   0.00006   0.00002   0.00008   2.04273
   R15        2.04641   0.00012   0.00005   0.00018   0.00023   2.04664
   R16        1.96436   0.00025   0.00073   0.00003   0.00076   1.96513
   R17        1.91766  -0.00084  -0.00022  -0.00099  -0.00120   1.91646
   R18        1.81608   0.00020   0.00013   0.00000   0.00013   1.81621
   R19        3.79118   0.00073  -0.00245   0.00916   0.00671   3.79789
   R20        2.83281  -0.00038   0.00024   0.00083   0.00107   2.83388
   R21        2.30157   0.00008   0.00033  -0.00108  -0.00075   2.30082
   R22        2.46225  -0.00003  -0.00040   0.00222   0.00182   2.46407
   R23        2.78587   0.00011  -0.00039  -0.00081  -0.00119   2.78468
   R24        2.87541  -0.00018  -0.00055   0.00099   0.00043   2.87584
   R25        2.05996   0.00001  -0.00004  -0.00063  -0.00067   2.05929
   R26        1.82096  -0.00003   0.00009  -0.00018  -0.00009   1.82088
   R27        2.81092  -0.00011   0.00012  -0.00103  -0.00090   2.81002
   R28        1.91730  -0.00052  -0.00029  -0.00057  -0.00086   1.91645
   R29        3.79920  -0.00018  -0.00165   0.00185   0.00019   3.79939
   R30        2.92560  -0.00010   0.00005  -0.00051  -0.00046   2.92514
   R31        2.04434  -0.00002   0.00002   0.00024   0.00026   2.04459
   R32        2.04627   0.00024  -0.00004   0.00050   0.00046   2.04673
   R33        2.90974   0.00014  -0.00005   0.00138   0.00132   2.91107
   R34        2.04775   0.00001  -0.00004   0.00003  -0.00001   2.04774
   R35        2.04978   0.00000   0.00008  -0.00025  -0.00017   2.04961
   R36        2.05452  -0.00029  -0.00006  -0.00082  -0.00088   2.05364
   R37        2.04637   0.00002  -0.00001   0.00001   0.00000   2.04637
   R38        4.26315  -0.00011   0.00119  -0.00569  -0.00449   4.25865
   R39        3.89336  -0.00020   0.00066  -0.01800  -0.01734   3.87602
   R40        1.81071   0.00033  -0.00007   0.00133   0.00126   1.81196
   R41        1.80994   0.00039   0.00012  -0.00006   0.00007   1.81000
   R42        1.80619  -0.00005   0.00005   0.00007   0.00012   1.80631
   R43        1.81894  -0.00003   0.00002  -0.00011  -0.00009   1.81885
   R44        3.30666   0.00045  -0.00509   0.00777   0.00268   3.30934
    A1        2.06533  -0.00028   0.00152  -0.00230  -0.00075   2.06458
    A2        2.11904   0.00191  -0.00029   0.00283   0.00257   2.12161
    A3        2.09750  -0.00161  -0.00096  -0.00050  -0.00143   2.09607
    A4        1.95823   0.00053   0.00609  -0.00097   0.00513   1.96336
    A5        1.94062   0.00058  -0.00079  -0.00002  -0.00077   1.93986
    A6        1.90744  -0.00068  -0.00358  -0.00139  -0.00498   1.90246
    A7        1.84277  -0.00057  -0.00065  -0.00022  -0.00091   1.84187
    A8        1.93823  -0.00013  -0.00163   0.00141  -0.00022   1.93801
    A9        1.87426   0.00028   0.00043   0.00136   0.00181   1.87607
   A10        1.82795   0.00025   0.00101   0.00013   0.00110   1.82905
   A11        1.89517  -0.00010  -0.00073   0.00076   0.00003   1.89521
   A12        1.95408  -0.00013   0.00009  -0.00005   0.00005   1.95414
   A13        1.94674  -0.00025  -0.00050  -0.00005  -0.00054   1.94620
   A14        1.95543   0.00017  -0.00002  -0.00031  -0.00032   1.95512
   A15        1.88427   0.00004   0.00012  -0.00042  -0.00030   1.88397
   A16        1.81599   0.00015   0.00105   0.00094   0.00199   1.81798
   A17        1.95458  -0.00006  -0.00006   0.00004  -0.00002   1.95456
   A18        1.93470  -0.00006  -0.00034  -0.00030  -0.00064   1.93406
   A19        1.94681  -0.00007   0.00023   0.00053   0.00076   1.94757
   A20        1.91944   0.00001  -0.00026  -0.00146  -0.00171   1.91773
   A21        1.89206   0.00003  -0.00058   0.00021  -0.00037   1.89169
   A22        1.78535  -0.00005   0.00059  -0.00136  -0.00078   1.78457
   A23        2.00904   0.00004   0.00015  -0.00035  -0.00018   2.00886
   A24        1.96249   0.00010   0.00057   0.00162   0.00218   1.96467
   A25        1.89506  -0.00009   0.00051   0.00080   0.00131   1.89637
   A26        1.88411  -0.00006  -0.00098  -0.00062  -0.00160   1.88252
   A27        1.91847   0.00003  -0.00082  -0.00021  -0.00103   1.91744
   A28        1.85934   0.00018  -0.00021  -0.00196  -0.00221   1.85713
   A29        1.97561   0.00035   0.00079  -0.00223  -0.00142   1.97420
   A30        1.93170   0.00043   0.00128   0.00322   0.00453   1.93623
   A31        1.87155  -0.00018   0.00282   0.00159   0.00444   1.87599
   A32        1.96258  -0.00073  -0.00365  -0.00036  -0.00401   1.95858
   A33        1.86411  -0.00008  -0.00108  -0.00034  -0.00144   1.86267
   A34        2.00468   0.00030   0.00177  -0.00090   0.00087   2.00555
   A35        2.29970  -0.00275  -0.00096  -0.01081  -0.01177   2.28793
   A36        2.10275   0.00016  -0.00058   0.00602   0.00544   2.10819
   A37        2.01052  -0.00030   0.00090  -0.00575  -0.00485   2.00567
   A38        2.16900   0.00014  -0.00029  -0.00038  -0.00066   2.16834
   A39        1.89951   0.00031  -0.00110   0.00531   0.00423   1.90375
   A40        2.11704  -0.00022   0.00085  -0.00536  -0.00450   2.11254
   A41        1.83477   0.00007   0.00005  -0.00046  -0.00042   1.83435
   A42        1.81603   0.00005  -0.00027   0.00236   0.00206   1.81809
   A43        1.87493  -0.00012   0.00016  -0.00127  -0.00111   1.87382
   A44        1.91097  -0.00009   0.00024  -0.00025   0.00000   1.91096
   A45        1.93947   0.00015  -0.00043  -0.00066  -0.00109   1.93838
   A46        1.81032  -0.00009   0.00131  -0.00098   0.00030   1.81062
   A47        1.86829  -0.00006  -0.00061   0.00214   0.00153   1.86982
   A48        1.94810   0.00098  -0.00062   0.00494   0.00433   1.95243
   A49        1.84793   0.00018  -0.00062   0.00155   0.00093   1.84886
   A50        2.22478  -0.00111   0.00087  -0.00816  -0.00727   2.21751
   A51        1.73719   0.00019  -0.00079   0.00209   0.00128   1.73848
   A52        1.84198   0.00005  -0.00025   0.00001  -0.00028   1.84170
   A53        1.89503   0.00004  -0.00036   0.00122   0.00088   1.89590
   A54        1.90112  -0.00035   0.00017  -0.00117  -0.00100   1.90012
   A55        1.98495  -0.00013  -0.00060   0.00091   0.00032   1.98527
   A56        1.94486   0.00040   0.00153  -0.00084   0.00069   1.94555
   A57        1.89350  -0.00004  -0.00050  -0.00015  -0.00065   1.89285
   A58        1.84248  -0.00002  -0.00005   0.00070   0.00060   1.84307
   A59        1.95123   0.00001   0.00027  -0.00086  -0.00056   1.95067
   A60        1.91707  -0.00004  -0.00024   0.00038   0.00015   1.91722
   A61        1.94735   0.00009   0.00075  -0.00238  -0.00161   1.94574
   A62        1.92656  -0.00005  -0.00085   0.00254   0.00172   1.92828
   A63        1.87965   0.00001   0.00007  -0.00030  -0.00024   1.87941
   A64        1.76882  -0.00003  -0.00055   0.00464   0.00403   1.77285
   A65        1.91949  -0.00006  -0.00076   0.00026  -0.00049   1.91900
   A66        1.96640   0.00000   0.00051  -0.00265  -0.00211   1.96428
   A67        1.94250   0.00020   0.00038  -0.00010   0.00029   1.94279
   A68        1.97328  -0.00008   0.00019  -0.00028  -0.00006   1.97322
   A69        1.89177  -0.00003   0.00017  -0.00156  -0.00140   1.89037
   A70        2.78515   0.00201   0.00020   0.00675   0.00676   2.79191
   A71        1.64593  -0.00136  -0.00377  -0.00120  -0.00493   1.64100
   A72        1.53791   0.00129   0.00956  -0.01480  -0.00505   1.53285
   A73        1.65016   0.00057   0.00008  -0.00259  -0.00237   1.64779
   A74        1.61495  -0.00159  -0.00254  -0.01429  -0.01657   1.59838
   A75        2.65781   0.00046  -0.00847   0.08400   0.07556   2.73336
   A76        2.07178   0.00029   0.00521  -0.00584  -0.00096   2.07082
   A77        2.12242  -0.00056   0.00088  -0.03013  -0.02958   2.09284
   A78        1.87098   0.00024   0.00089  -0.00356  -0.00311   1.86787
   A79        1.86009   0.00016  -0.00098  -0.00166  -0.00268   1.85741
   A80        2.11165  -0.00012  -0.00160  -0.00137  -0.00301   2.10864
   A81        2.00655  -0.00004  -0.00144  -0.00700  -0.00847   1.99808
   A82        2.75694  -0.00090   0.00733   0.01691   0.02424   2.78118
    D1        1.37314   0.00010   0.00730  -0.04437  -0.03705   1.33609
    D2       -2.85067   0.00012   0.00998  -0.04530  -0.03534  -2.88601
    D3       -0.78465   0.00039   0.00781  -0.04450  -0.03670  -0.82135
    D4       -1.71330  -0.00034  -0.00086  -0.04506  -0.04588  -1.75918
    D5        0.34607  -0.00032   0.00182  -0.04598  -0.04417   0.30190
    D6        2.41210  -0.00006  -0.00034  -0.04518  -0.04553   2.36657
    D7        0.12691  -0.00075  -0.01662  -0.01073  -0.02733   0.09957
    D8       -3.06914  -0.00019  -0.00855  -0.00994  -0.01850  -3.08764
    D9        3.10332   0.00152   0.07374  -0.02750   0.04626  -3.13360
   D10        0.01789   0.00102   0.06541  -0.02815   0.03724   0.05513
   D11        2.05926   0.00068   0.01121   0.01352   0.02472   2.08398
   D12       -2.14225   0.00048   0.01080   0.01391   0.02470  -2.11755
   D13       -0.06352   0.00039   0.01053   0.01385   0.02438  -0.03914
   D14       -0.05732   0.00004   0.00906   0.01424   0.02330  -0.03402
   D15        2.02436  -0.00016   0.00865   0.01463   0.02328   2.04763
   D16       -2.18010  -0.00025   0.00838   0.01457   0.02295  -2.15714
   D17       -2.08346   0.00009   0.00972   0.01205   0.02178  -2.06168
   D18       -0.00178  -0.00011   0.00932   0.01244   0.02176   0.01998
   D19        2.07695  -0.00020   0.00905   0.01238   0.02144   2.09839
   D20       -2.51001  -0.00072  -0.01309  -0.01290  -0.02600  -2.53601
   D21       -0.45741  -0.00064  -0.00931  -0.01345  -0.02277  -0.48018
   D22        1.63459  -0.00020  -0.00925  -0.01312  -0.02237   1.61223
   D23       -0.38204  -0.00010  -0.00654  -0.01423  -0.02077  -0.40282
   D24        1.67055  -0.00001  -0.00277  -0.01478  -0.01754   1.65301
   D25       -2.52063   0.00042  -0.00270  -0.01444  -0.01714  -2.53777
   D26        1.68726  -0.00040  -0.00855  -0.01205  -0.02061   1.66666
   D27       -2.54332  -0.00032  -0.00477  -0.01260  -0.01738  -2.56070
   D28       -0.45132   0.00012  -0.00471  -0.01227  -0.01698  -0.46830
   D29        0.46737  -0.00001  -0.00835  -0.00917  -0.01751   0.44986
   D30        2.57252  -0.00003  -0.00745  -0.00793  -0.01538   2.55714
   D31       -1.59513  -0.00008  -0.00847  -0.00785  -0.01631  -1.61145
   D32       -1.57928   0.00009  -0.00781  -0.01012  -0.01792  -1.59720
   D33        0.52587   0.00007  -0.00692  -0.00887  -0.01579   0.51008
   D34        2.64140   0.00002  -0.00793  -0.00879  -0.01672   2.62468
   D35        2.58926   0.00009  -0.00760  -0.00932  -0.01692   2.57234
   D36       -1.58878   0.00007  -0.00671  -0.00808  -0.01479  -1.60357
   D37        0.52675   0.00002  -0.00773  -0.00799  -0.01572   0.51103
   D38       -0.69872  -0.00007   0.00446   0.00075   0.00522  -0.69350
   D39       -2.75004   0.00005   0.00339   0.00083   0.00422  -2.74582
   D40        1.31801  -0.00013   0.00390  -0.00003   0.00387   1.32189
   D41       -2.80908  -0.00005   0.00377  -0.00015   0.00362  -2.80546
   D42        1.42279   0.00007   0.00269  -0.00007   0.00263   1.42542
   D43       -0.79234  -0.00011   0.00321  -0.00093   0.00228  -0.79007
   D44        1.37425  -0.00005   0.00452   0.00022   0.00474   1.37899
   D45       -0.67706   0.00007   0.00344   0.00030   0.00374  -0.67332
   D46       -2.89220  -0.00011   0.00396  -0.00056   0.00339  -2.88880
   D47        0.67597   0.00008   0.00148   0.00826   0.00972   0.68570
   D48       -1.44426  -0.00032  -0.00088   0.01110   0.01021  -1.43405
   D49        2.79500   0.00029   0.00075   0.01072   0.01146   2.80646
   D50        2.80706   0.00007   0.00221   0.00750   0.00971   2.81677
   D51        0.68683  -0.00034  -0.00015   0.01034   0.01020   0.69703
   D52       -1.35709   0.00027   0.00148   0.00997   0.01144  -1.34565
   D53       -1.39697   0.00002   0.00096   0.00735   0.00831  -1.38866
   D54        2.76598  -0.00038  -0.00140   0.01019   0.00880   2.77478
   D55        0.72206   0.00023   0.00023   0.00982   0.01004   0.73210
   D56       -2.19438  -0.00010   0.01442   0.02147   0.03592  -2.15847
   D57       -0.14894   0.00020   0.01646   0.01881   0.03524  -0.11369
   D58        1.95855  -0.00080   0.01308   0.01905   0.03213   1.99068
   D59       -2.94363   0.00053  -0.03182  -0.01925  -0.05106  -2.99469
   D60        1.32427   0.00009  -0.02109  -0.01660  -0.03769   1.28658
   D61       -1.33463  -0.00041  -0.01331  -0.09950  -0.11281  -1.44744
   D62        0.44802  -0.00003   0.00624  -0.01753  -0.01128   0.43674
   D63        2.55118   0.00016   0.00551  -0.01348  -0.00798   2.54320
   D64       -1.55617  -0.00007   0.00653  -0.01825  -0.01172  -1.56789
   D65       -2.73766  -0.00008   0.00713  -0.02022  -0.01308  -2.75074
   D66       -0.63450   0.00011   0.00640  -0.01616  -0.00978  -0.64428
   D67        1.54134  -0.00012   0.00742  -0.02094  -0.01352   1.52782
   D68       -3.08049   0.00006  -0.00129   0.00372   0.00242  -3.07807
   D69        0.01512   0.00000  -0.00037   0.00109   0.00072   0.01584
   D70        3.05596   0.00004  -0.00154  -0.00225  -0.00379   3.05217
   D71        1.10674  -0.00011  -0.00117  -0.00438  -0.00555   1.10120
   D72       -0.77698  -0.00074   0.00033  -0.01014  -0.00981  -0.78679
   D73        0.77604   0.00008  -0.00172  -0.00055  -0.00229   0.77376
   D74       -1.17317  -0.00006  -0.00135  -0.00268  -0.00404  -1.17722
   D75       -3.05690  -0.00069   0.00015  -0.00844  -0.00830  -3.06520
   D76       -1.24928   0.00021  -0.00194  -0.00084  -0.00277  -1.25205
   D77        3.08469   0.00007  -0.00157  -0.00297  -0.00453   3.08016
   D78        1.20097  -0.00056  -0.00007  -0.00872  -0.00879   1.19218
   D79       -2.86386  -0.00028  -0.00095   0.01176   0.01082  -2.85303
   D80       -0.80704  -0.00009  -0.00111   0.01415   0.01304  -0.79400
   D81        1.30548  -0.00016  -0.00109   0.01056   0.00948   1.31496
   D82       -0.72070   0.00004  -0.00209   0.01736   0.01528  -0.70542
   D83        1.33611   0.00023  -0.00226   0.01975   0.01750   1.35361
   D84       -2.83455   0.00016  -0.00223   0.01616   0.01394  -2.82061
   D85        1.27918  -0.00011  -0.00194   0.01698   0.01504   1.29423
   D86       -2.94719   0.00008  -0.00211   0.01937   0.01726  -2.92993
   D87       -0.83467   0.00001  -0.00208   0.01578   0.01370  -0.82097
   D88       -0.50501  -0.00012   0.00515  -0.01721  -0.01205  -0.51706
   D89       -2.63923  -0.00002   0.00619  -0.01895  -0.01275  -2.65198
   D90        1.58508   0.00020   0.00690  -0.01880  -0.01190   1.57317
   D91        1.45902  -0.00015   0.00477  -0.01465  -0.00988   1.44914
   D92       -0.67520  -0.00005   0.00582  -0.01639  -0.01058  -0.68578
   D93       -2.73408   0.00017   0.00652  -0.01624  -0.00973  -2.74380
   D94       -2.80333  -0.00047   0.00363  -0.01572  -0.01209  -2.81542
   D95        1.34564  -0.00036   0.00467  -0.01746  -0.01279   1.33285
   D96       -0.71324  -0.00014   0.00537  -0.01731  -0.01194  -0.72518
   D97        0.62051   0.00020   0.01178  -0.03561  -0.02384   0.59667
   D98        2.63511   0.00034   0.00040  -0.03802  -0.03761   2.59750
   D99       -0.97461   0.00054  -0.00892   0.04450   0.03561  -0.93900
   D100       2.86681   0.00008   0.01417  -0.04001  -0.02586   2.84095
   D101      -1.40178   0.00021   0.00279  -0.04241  -0.03963  -1.44141
   D102       1.27169   0.00042  -0.00654   0.04011   0.03358   1.30527
   D103      -1.34688  -0.00016   0.01307  -0.04079  -0.02773  -1.37461
   D104       0.66773  -0.00003   0.00169  -0.04319  -0.04151   0.62622
   D105      -2.94199   0.00017  -0.00763   0.03932   0.03171  -2.91028
   D106       0.05570   0.00019  -0.00663   0.02789   0.02125   0.07694
   D107      -2.06489   0.00008  -0.00768   0.03083   0.02315  -2.04175
   D108       2.13274   0.00010  -0.00778   0.03149   0.02370   2.15644
   D109       2.13105   0.00020  -0.00756   0.02990   0.02232   2.15337
   D110       0.01046   0.00009  -0.00861   0.03283   0.02422   0.03468
   D111      -2.07510   0.00011  -0.00872   0.03350   0.02477  -2.05032
   D112      -2.00529   0.00036  -0.00749   0.02973   0.02224  -1.98305
   D113       2.15730   0.00026  -0.00854   0.03267   0.02414   2.18144
   D114       0.07175   0.00027  -0.00864   0.03333   0.02469   0.09644
   D115       0.39537  -0.00012   0.00534  -0.02730  -0.02197   0.37340
   D116      -1.64471  -0.00012   0.00636  -0.03006  -0.02370  -1.66841
   D117       2.50438  -0.00018   0.00571  -0.02774  -0.02204   2.48234
   D118       2.51847  -0.00007   0.00608  -0.02925  -0.02319   2.49528
   D119       0.47839  -0.00007   0.00709  -0.03201  -0.02492   0.45347
   D120      -1.65571  -0.00013   0.00644  -0.02969  -0.02325  -1.67896
   D121      -1.67535  -0.00004   0.00609  -0.02948  -0.02339  -1.69875
   D122       2.56776  -0.00004   0.00710  -0.03224  -0.02513   2.54263
   D123       0.43366  -0.00009   0.00645  -0.02992  -0.02346   0.41020
   D124       1.91940  -0.00074   0.01420  -0.10487  -0.09069   1.82870
   D125      -0.47380  -0.00081   0.00298  -0.04523  -0.04244  -0.51624
   D126      -1.57873   0.00128   0.01495  -0.09903  -0.08388  -1.66261
   D127       2.31125   0.00121   0.00373  -0.03939  -0.03562   2.27563
   D128       0.24959  -0.00036   0.00620  -0.08712  -0.08086   0.16873
   D129      -2.14360  -0.00043  -0.00502  -0.02748  -0.03260  -2.17621
   D130      -2.39080   0.00005   0.00456   0.01019   0.01472  -2.37608
   D131      -1.22902   0.00037  -0.01177   0.13825   0.12649  -1.10253
   D132       2.78010   0.00029  -0.00679   0.15074   0.14394   2.92404
         Item               Value     Threshold  Converged?
 Maximum Force            0.002748     0.000450     NO 
 RMS     Force            0.000457     0.000300     NO 
 Maximum Displacement     0.574547     0.001800     NO 
 RMS     Displacement     0.099673     0.001200     NO 
 Predicted change in Energy=-3.899192D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 07:11:47 2022, MaxMem=  1073741824 cpu:         3.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.155810   -1.211651   -0.324900
      2          6           0        3.585528   -0.791721   -0.120668
      3          6           0        4.206317   -0.152717   -1.396449
      4          6           0        4.592994    1.268630   -0.973742
      5          6           0        4.806064    1.165315    0.522403
      6          7           0        3.693720    0.249033    0.939811
      7          8           0        1.923452   -2.299860   -0.995509
      8          8           0        1.229299   -0.534535    0.079332
      9          1           0        5.485821    1.613652   -1.480502
     10          1           0        3.788611    1.965932   -1.184624
     11          1           0        5.074761   -0.731247   -1.684499
     12          1           0        3.512967   -0.154464   -2.228948
     13          1           0        4.709670    2.095486    1.064601
     14          1           0        5.743752    0.686699    0.776626
     15          1           0        4.162304   -1.649697    0.204861
     16          1           0        2.706908   -2.800845   -1.238243
     17          6           0       -2.066599    1.837606    0.561169
     18          6           0       -3.045839    0.959746   -0.159474
     19          8           0       -0.961366    1.423735    0.860469
     20          8           0       -2.477129    3.056114    0.777817
     21          1           0       -1.786642    3.585727    1.191579
     22          7           0       -2.728561   -0.450793    0.125439
     23          6           0       -3.831890   -1.200660   -0.531473
     24          1           0       -2.852695   -0.589456    1.122355
     25          6           0       -5.056806   -0.255147   -0.491102
     26          1           0       -3.981880   -2.130988    0.000141
     27          1           0       -3.541775   -1.430402   -1.549373
     28          6           0       -4.540189    1.066773    0.107797
     29          1           0       -5.864967   -0.669551    0.099977
     30          1           0       -5.432031   -0.095447   -1.496129
     31          1           0       -4.723041    1.113675    1.178014
     32          1           0       -4.982494    1.941983   -0.351581
     33          1           0       -2.852872    1.128943   -1.218552
     34         29           0       -0.757589   -0.819460   -0.021764
     35         17           0       -0.765696   -2.435330    1.549073
     36          8           0       -0.694838   -0.036001   -1.916299
     37          8           0        1.810210    2.245413    1.092298
     38          1           0       -0.770589   -0.632502   -2.663186
     39          1           0       -0.028308    0.613526   -2.142703
     40          1           0        1.936428    2.913316    1.764337
     41          1           0        0.866401    2.058181    1.068621
     42          1           0        2.833419    0.825337    1.035464
     43          1           0        3.864330   -0.173238    1.845943
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504043   0.000000
     3  C    2.544433   1.556060   0.000000
     4  C    3.537323   2.446991   1.532458   0.000000
     5  C    3.659472   2.394418   2.403934   1.514768   0.000000
     6  N    2.469465   1.489796   2.425340   2.347330   1.500370
     7  O    1.299193   2.408802   3.159502   4.456573   4.756148
     8  O    1.216681   2.378647   3.344600   3.959143   3.984853
     9  H    4.517381   3.353518   2.182717   1.083045   2.162107
    10  H    3.674534   2.962751   2.169797   1.085235   2.142461
    11  H    3.255699   2.160333   1.082527   2.176414   2.922252
    12  H    2.566110   2.203680   1.083416   2.183391   3.314189
    13  H    4.403416   3.317307   3.371135   2.202759   1.080967
    14  H    4.205997   2.765644   2.791161   2.174091   1.083033
    15  H    2.120978   1.083865   2.192506   3.176670   2.905091
    16  H    1.914012   2.461205   3.047268   4.493096   4.820452
    17  C    5.283165   6.270949   6.866086   6.857833   6.905576
    18  C    5.639104   6.858876   7.440528   7.688317   7.884136
    19  O    4.250547   5.152196   5.855239   5.851436   5.783106
    20  O    6.394837   7.236638   7.726091   7.499980   7.528962
    21  H    6.391986   7.052961   7.522594   7.124417   7.054784
    22  N    4.963748   6.328074   7.106161   7.600644   7.716214
    23  C    5.991273   7.440033   8.152248   8.790431   9.017912
    24  H    5.250410   6.560239   7.507648   7.955149   7.880086
    25  C    7.277662   8.666896   9.307825   9.781283  10.016043
    26  H    6.214666   7.685955   8.538770   9.275469   9.400337
    27  H    5.831781   7.297093   7.854222   8.590146   8.984232
    28  C    7.086243   8.338673   8.958308   9.199212   9.355963
    29  H    8.050296   9.453861  10.194959  10.690107  10.835871
    30  H    7.758416   9.148391   9.639034  10.130880  10.511070
    31  H    7.415153   8.622612   9.378968   9.562562   9.551772
    32  H    7.803942   8.996525   9.482287   9.619276   9.858140
    33  H    5.600348   6.807885   7.176800   7.451200   7.854397
    34  Cu   2.955267   4.344332   5.193715   5.821952   5.932090
    35  Cl   3.680267   4.941927   6.213481   6.985662   6.712914
    36  O    3.470000   4.702865   4.930029   5.527355   6.135989
    37  O    3.752224   3.721186   4.205499   3.600905   3.235203
    38  H    3.790358   5.046336   5.157947   5.936039   6.669272
    39  H    3.377285   4.373003   4.367617   4.811660   5.547830
    40  H    4.629082   4.472145   4.954142   4.154445   3.582279
    41  H    3.781042   4.114608   4.703156   4.322284   4.076335
    42  H    2.541469   2.125368   2.958994   2.707309   2.066433
    43  H    2.951254   2.080340   3.260443   3.249701   2.104839
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.657344   0.000000
     8  O    2.725394   2.180252   0.000000
     9  H    3.306317   5.314251   5.016550   0.000000
    10  H    2.733125   4.659566   3.794732   1.758456   0.000000
    11  H    3.123336   3.586922   4.235254   2.389379   3.029658
    12  H    3.199456   2.941199   3.269212   2.752918   2.379637
    13  H    2.111189   5.596975   4.472220   2.704094   2.433957
    14  H    2.102572   5.162817   4.728415   2.453650   3.050494
    15  H    2.089234   2.622223   3.140360   3.904049   3.891412
    16  H    3.875497   0.961099   3.009235   5.221957   4.888263
    17  C    5.987337   5.955029   4.089274   7.826725   6.111280
    18  C    6.865508   6.001486   4.535054   8.658056   6.983770
    19  O    4.801671   5.062804   3.040396   6.861664   5.199871
    20  O    6.781248   7.155155   5.207519   8.401743   6.655762
    21  H    6.421159   7.293029   5.225854   7.994863   6.273239
    22  N    6.511424   5.129989   3.959014   8.620734   7.073214
    23  C    7.803915   5.877714   5.141249   9.779609   8.278040
    24  H    6.602419   5.497491   4.213501   9.008852   7.480582
    25  C    8.881071   7.291041   6.318115  10.752596   9.146342
    26  H    8.090879   5.991058   5.450810  10.288440   8.863913
    27  H    7.833833   5.561603   5.120392   9.527251   8.087193
    28  C    8.316141   7.370898   5.987653  10.165759   8.476304
    29  H    9.639379   8.032277   7.095581  11.685518  10.088981
    30  H    9.451550   7.695010   6.859169  11.050826   9.453388
    31  H    8.464409   7.781535   6.273281  10.561182   8.874492
    32  H    8.933670   8.130188   6.701134  10.534130   8.810608
    33  H    6.949147   5.883851   4.595192   8.356876   6.694102
    34  Cu   4.677655   3.213680   2.009758   6.857706   5.456976
    35  Cl   5.240553   3.704695   3.123006   8.040775   6.898255
    36  O    5.243859   3.581669   2.816626   6.411850   4.964313
    37  O    2.748890   5.003125   3.015240   4.530843   3.029282
    38  H    5.804201   3.580375   3.395667   6.751786   5.452000
    39  H    4.846467   3.689612   2.799475   5.643083   4.161225
    40  H    3.296411   5.898654   3.902173   4.981596   3.608946
    41  H    3.359068   4.936649   2.798672   5.294779   3.691197
    42  H    1.039901   3.836632   2.310117   3.739889   2.672478
    43  H    1.014148   4.045167   3.192936   4.109434   3.710272
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751657   0.000000
    13  H    3.959957   4.164353   0.000000
    14  H    2.918091   3.836330   1.771140   0.000000
    15  H    2.290373   2.929297   3.881387   2.878652   0.000000
    16  H    3.176336   2.938462   5.769594   5.044312   2.350716
    17  C    7.914610   6.548638   6.799836   7.897632   7.147550
    18  C    8.433819   6.967218   7.933233   8.843514   7.674585
    19  O    6.896060   5.661702   5.714330   6.746025   6.010640
    20  O    8.799895   7.431669   7.256386   8.555525   8.158125
    21  H    8.601566   7.333137   6.666260   8.079813   7.985815
    22  N    8.015383   6.677396   7.917881   8.573098   6.994833
    23  C    8.993234   7.610708   9.293561   9.847140   8.040582
    24  H    8.410892   7.207088   8.025062   8.697528   7.153748
    25  C   10.212714   8.744785  10.165125  10.915414   9.349927
    26  H    9.317727   8.065248   9.723128  10.155304   8.160961
    27  H    8.645911   7.201336   9.346181   9.803744   7.904319
    28  C    9.944469   8.473790   9.355940  10.312673   9.117127
    29  H   11.084486   9.676511  10.972643  11.707247  10.075607
    30  H   10.527697   8.975160  10.686984  11.431329   9.867133
    31  H   10.372784   9.002633   9.484348  10.483185   9.355886
    32  H   10.491483   8.949439   9.796284  10.858220   9.840585
    33  H    8.156273   6.572058   7.958583   8.836190   7.678518
    34  Cu   6.065375   4.852992   6.290312   6.721114   4.994597
    35  Cl   6.889908   6.146768   7.123387   7.260623   5.168105
    36  O    5.815959   4.221067   6.529756   7.016379   5.540321
    37  O    5.218084   4.437281   2.903466   4.242875   4.635922
    38  H    5.927538   4.331967   7.167396   7.483932   5.796017
    39  H    5.297139   3.624622   5.910283   6.468733   5.309846
    40  H    5.918314   5.276654   2.974786   4.519858   5.311081
    41  H    5.750728   4.772219   3.843452   5.074916   5.035615
    42  H    3.852891   3.475368   2.265932   2.925107   2.929442
    43  H    3.773664   4.090054   2.544053   2.327049   2.227526
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.894888   0.000000
    18  C    6.957003   1.499625   0.000000
    19  O    5.975610   1.217542   2.366558   0.000000
    20  O    8.077296   1.303930   2.365735   2.229132   0.000000
    21  H    8.178285   1.879287   3.210404   2.337717   0.963566
    22  N    6.076734   2.421740   1.473588   2.679012   3.575921
    23  C    6.768752   3.679834   2.328866   4.130964   4.655077
    24  H    6.432096   2.612184   2.020005   2.774644   3.681024
    25  C    8.204515   3.798451   2.372748   4.627961   4.385127
    26  H    6.835364   4.442161   3.233310   4.743388   5.456655
    27  H    6.404761   4.160578   2.809018   4.540039   5.165086
    28  C    8.324104   2.630281   1.521831   3.674495   2.943233
    29  H    8.933661   4.574509   3.266406   5.385676   5.081092
    30  H    8.580677   4.392642   2.931551   5.277150   4.882071
    31  H    8.738760   2.821570   2.150715   3.787766   2.996222
    32  H    9.077857   3.057197   2.179983   4.231680   2.965414
    33  H    6.808435   2.070709   1.089729   2.826133   2.800118
    34  Cu   4.172344   3.018827   2.901832   2.419046   4.314652
    35  Cl   4.467854   4.574525   4.432238   3.924901   5.803430
    36  O    4.435764   3.395583   3.099219   3.148382   4.471689
    37  O    5.630295   3.934216   5.176976   2.900092   4.374633
    38  H    4.338798   4.263513   3.739063   4.084196   5.325286
    39  H    4.467369   3.600545   3.627473   3.247473   4.526853
    40  H    6.500829   4.316131   5.686868   3.381277   4.524720
    41  H    5.685000   2.984736   4.245044   1.945914   3.501376
    42  H    4.281933   5.025915   6.000968   3.845659   5.765819
    43  H    4.213805   6.392969   7.283940   5.177723   7.196089
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.279878   0.000000
    23  C    5.482832   1.487000   0.000000
    24  H    4.309688   1.014139   2.016814   0.000000
    25  C    5.317678   2.416429   1.547916   2.751929   0.000000
    26  H    6.238543   2.099896   1.081952   2.216020   2.217108
    27  H    5.979537   2.103794   1.083083   2.884468   2.190087
    28  C    3.886094   2.363327   2.460001   2.572947   1.540469
    29  H    5.994307   3.144129   2.194131   3.182052   1.083619
    30  H    5.836409   3.172460   2.170831   3.708568   1.084609
    31  H    3.838445   2.744709   3.012083   2.530207   2.184267
    32  H    3.911100   3.321617   3.351485   3.621700   2.202809
    33  H    3.602966   2.077819   2.618702   2.903918   2.702261
    34  Cu   4.683676   2.010550   3.139497   2.398203   4.361421
    35  Cl   6.117455   3.133362   3.905717   2.818671   5.227728
    36  O    4.895698   2.911490   3.621501   3.767769   4.594124
    37  O    3.839745   5.367009   6.807742   5.457112   7.477692
    38  H    5.803881   3.412199   3.773403   4.320572   4.819959
    39  H    4.800329   3.683559   4.511603   4.481621   5.363597
    40  H    3.826413   5.980413   7.447753   5.968019   8.001968
    41  H    3.063847   4.484227   5.937532   4.565583   6.547413
    42  H    5.384152   5.778605   7.140469   5.860127   8.108854
    43  H    6.818467   6.819338   8.120314   6.768696   9.222536
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756561   0.000000
    28  C    3.247918   3.158943   0.000000
    29  H    2.385746   2.948978   2.184014   0.000000
    30  H    2.912934   2.314736   2.172261   1.750595   0.000000
    31  H    3.530516   3.912334   1.086738   2.376142   3.019219
    32  H    4.208804   3.857895   1.082892   2.793344   2.379747
    33  H    3.658828   2.671007   2.147115   3.747775   2.868491
    34  Cu   3.480896   3.233965   4.228796   5.111028   4.954629
    35  Cl   3.582689   4.279821   5.346849   5.587524   6.043425
    36  O    4.343542   3.191244   4.483280   5.585427   4.756161
    37  O    7.341254   7.009550   6.533452   8.269829   8.039256
    38  H    4.432963   3.091391   4.977526   5.795613   4.835234
    39  H    5.268289   4.107814   5.062336   6.382984   5.488253
    40  H    7.973943   7.736877   6.935446   8.744644   8.601016
    41  H    6.495892   6.201300   5.580079   7.327354   7.133464
    42  H    7.500671   7.239672   7.435654   8.875345   8.693358
    43  H    8.294744   8.243727   8.671488   9.897169   9.879161
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.758712   0.000000
    33  H    3.039949   2.438844   0.000000
    34  Cu   4.571793   5.058079   3.101417   0.000000
    35  Cl   5.328574   6.368260   4.971931   2.253582   0.000000
    36  O    5.207970   4.974410   2.549717   2.051099   4.215520
    37  O    6.631105   6.951092   5.322675   4.150684   5.362210
    38  H    5.781507   5.450838   3.086351   2.648062   4.581850
    39  H    5.772159   5.432943   3.016268   2.661518   4.844427
    40  H    6.923222   7.300142   5.917686   4.937763   5.996318
    41  H    5.669738   6.019971   4.464039   3.479526   4.804811
    42  H    7.563303   8.016189   6.124269   4.088818   4.883582
    43  H    8.708916   9.357861   7.497173   5.026735   5.161621
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.531200   0.000000
    38  H    0.958849   5.389488   0.000000
    39  H    0.957813   4.063058   1.540931   0.000000
    40  H    5.400844   0.955856   6.285199   4.941071   0.000000
    41  H    3.966462   0.962493   4.883226   3.633199   1.536305
    42  H    4.680108   1.751229   5.366022   4.281950   2.386526
    43  H    5.912640   3.261481   6.482719   5.628581   3.640094
                   41         42         43
    41  H    0.000000
    42  H    2.321672   0.000000
    43  H    3.817202   1.648273   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.49D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.214062   -1.184207    0.170761
      2          6           0       -3.636751   -0.735233   -0.020356
      3          6           0       -4.291948   -0.252630    1.305967
      4          6           0       -4.664121    1.211490    1.048543
      5          6           0       -4.835332    1.291651   -0.454382
      6          7           0       -3.713332    0.427097   -0.949127
      7          8           0       -2.002513   -2.346954    0.710364
      8          8           0       -1.275391   -0.467810   -0.122470
      9          1           0       -5.570201    1.497040    1.568608
     10          1           0       -3.864744    1.873885    1.364712
     11          1           0       -5.169144   -0.857367    1.497502
     12          1           0       -3.622221   -0.358990    2.150919
     13          1           0       -4.722137    2.280252   -0.876692
     14          1           0       -5.766361    0.852270   -0.790669
     15          1           0       -4.205677   -1.544368   -0.463511
     16          1           0       -2.793348   -2.869658    0.868705
     17          6           0        2.036886    1.928272   -0.221337
     18          6           0        2.993988    0.964396    0.414094
     19          8           0        0.939755    1.559491   -0.599113
     20          8           0        2.455470    3.161938   -0.276929
     21          1           0        1.777790    3.741409   -0.642200
     22          7           0        2.682346   -0.399475   -0.048721
     23          6           0        3.765500   -1.229210    0.542452
     24          1           0        2.834144   -0.416737   -1.051287
     25          6           0        4.992727   -0.292109    0.651095
     26          1           0        3.928705   -2.088887   -0.093897
     27          1           0        3.446552   -1.579316    1.516498
     28          6           0        4.495430    1.095377    0.203184
     29          1           0        5.816416   -0.635856    0.036600
     30          1           0        5.339900   -0.257523    1.678057
     31          1           0        4.708305    1.270901   -0.847946
     32          1           0        4.926217    1.906062    0.777524
     33          1           0        2.771695    1.004774    1.480145
     34         29           0        0.707377   -0.773129   -0.001894
     35         17           0        0.756693   -2.186390   -1.756572
     36          8           0        0.592899   -0.225124    1.971325
     37          8           0       -1.822782    2.417497   -0.805871
     38          1           0        0.646627   -0.908258    2.642020
     39          1           0       -0.078575    0.395541    2.256461
     40          1           0       -1.928930    3.162680   -1.395020
     41          1           0       -0.880338    2.223917   -0.779055
     42          1           0       -2.849676    1.006312   -0.950260
     43          1           0       -3.859206    0.118826   -1.904211
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4542764      0.1627463      0.1396157
 Leave Link  202 at Fri Jul  8 07:11:47 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2535.9561061031 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3080
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.57D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     211
 GePol: Fraction of low-weight points (<1% of avg)   =       6.85%
 GePol: Cavity surface area                          =    401.958 Ang**2
 GePol: Cavity volume                                =    431.658 Ang**3
 Leave Link  301 at Fri Jul  8 07:11:47 2022, MaxMem=  1073741824 cpu:         2.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.41D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.24D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   542   547   547   547   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 07:11:48 2022, MaxMem=  1073741824 cpu:        12.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 07:11:48 2022, MaxMem=  1073741824 cpu:         1.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999995   -0.001781    0.001047    0.002425 Ang=  -0.37 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5014
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.15918685577    
 Leave Link  401 at Fri Jul  8 07:11:54 2022, MaxMem=  1073741824 cpu:        74.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28459200.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   3068.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.12D-15 for   2668   1151.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3058.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.01D-10 for   2607   2591.
 Iteration    2 A*A^-1 deviation from unit magnitude is 9.66D-15 for    189.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.20D-15 for   1172   1155.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    579.
 Iteration    2 A^-1*A deviation from orthogonality  is 4.54D-16 for   2521    182.
 E= -3055.54938630434    
 DIIS: error= 1.09D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.54938630434     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 1.09D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-01 BMatP= 2.70D-01
 IDIUse=3 WtCom= 8.91D-01 WtEn= 1.09D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=5.83D-02 MaxDP=1.13D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  5.63D-02    CP:  1.17D+00
 E= -3053.61816827388     Delta-E=        1.931218030459 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.14D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.54938630434     IErMin= 1 ErrMin= 1.09D-02
 ErrMax= 5.14D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.62D+01 BMatP= 2.70D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.985D+00 0.149D-01
 Coeff:      0.985D+00 0.149D-01
 Gap=     0.255 Goal=   None    Shift=    0.000
 Gap=     0.408 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=2.69D+01 DE= 1.93D+00 OVMax= 2.78D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.31D-03    CP:  9.87D-01 -4.51D-02
 E= -3055.57075770977     Delta-E=       -1.952589435892 Rises=F Damp=F
 DIIS: error= 1.79D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57075770977     IErMin= 3 ErrMin= 1.79D-03
 ErrMax= 1.79D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.51D-02 BMatP= 2.70D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.873D-02 0.245D-01 0.984D+00
 Coeff:     -0.873D-02 0.245D-01 0.984D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=3.07D-03 MaxDP=6.76D-01 DE=-1.95D+00 OVMax= 8.29D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.21D-03    CP:  9.60D-01 -1.95D-02  1.02D+00
 E= -3055.57279059126     Delta-E=       -0.002032881489 Rises=F Damp=F
 DIIS: error= 3.74D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57279059126     IErMin= 4 ErrMin= 3.74D-04
 ErrMax= 3.74D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.25D-04 BMatP= 1.51D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.821D-02 0.146D-02 0.181D+00 0.825D+00
 Coeff:     -0.821D-02 0.146D-02 0.181D+00 0.825D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.18D-04 MaxDP=8.33D-02 DE=-2.03D-03 OVMax= 2.46D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  2.36D-04    CP:  9.57D-01 -1.81D-02  1.01D+00  1.02D+00
 E= -3055.57289435260     Delta-E=       -0.000103761338 Rises=F Damp=F
 DIIS: error= 1.58D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57289435260     IErMin= 5 ErrMin= 1.58D-04
 ErrMax= 1.58D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.92D-04 BMatP= 8.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.356D-02-0.112D-02 0.389D-01 0.396D+00 0.570D+00
 Coeff:     -0.356D-02-0.112D-02 0.389D-01 0.396D+00 0.570D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.10D-04 MaxDP=3.95D-02 DE=-1.04D-04 OVMax= 1.32D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  6.26D-05    CP:  9.59D-01 -1.96D-02  1.02D+00  9.73D-01  8.39D-01
 E= -3055.57295151680     Delta-E=       -0.000057164200 Rises=F Damp=F
 DIIS: error= 5.86D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57295151680     IErMin= 6 ErrMin= 5.86D-05
 ErrMax= 5.86D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.02D-05 BMatP= 2.92D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-03-0.535D-03 0.801D-03 0.104D-01 0.157D+00 0.833D+00
 Coeff:     -0.819D-03-0.535D-03 0.801D-03 0.104D-01 0.157D+00 0.833D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.95D-04 MaxDP=4.30D-02 DE=-5.72D-05 OVMax= 7.47D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.01D-05    CP:  9.60D-01 -2.10D-02  1.02D+00  9.26D-01  7.50D-01
                    CP:  1.30D+00
 E= -3055.57295879533     Delta-E=       -0.000007278532 Rises=F Damp=F
 DIIS: error= 3.92D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57295879533     IErMin= 7 ErrMin= 3.92D-05
 ErrMax= 3.92D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.42D-06 BMatP= 2.02D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.335D-04-0.984D-04-0.341D-02-0.456D-01-0.103D-01 0.352D+00
 Coeff-Com:  0.707D+00
 Coeff:     -0.335D-04-0.984D-04-0.341D-02-0.456D-01-0.103D-01 0.352D+00
 Coeff:      0.707D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.81D-05 MaxDP=7.26D-03 DE=-7.28D-06 OVMax= 6.41D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.43D-05    CP:  9.61D-01 -2.14D-02  1.02D+00  9.12D-01  7.56D-01
                    CP:  1.43D+00  1.30D+00
 E= -3055.57296213496     Delta-E=       -0.000003339628 Rises=F Damp=F
 DIIS: error= 3.70D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57296213496     IErMin= 8 ErrMin= 3.70D-05
 ErrMax= 3.70D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.74D-06 BMatP= 5.42D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03 0.509D-04-0.855D-03-0.123D-01-0.268D-01-0.493D-01
 Coeff-Com:  0.178D+00 0.911D+00
 Coeff:      0.111D-03 0.509D-04-0.855D-03-0.123D-01-0.268D-01-0.493D-01
 Coeff:      0.178D+00 0.911D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.94D-05 MaxDP=5.64D-03 DE=-3.34D-06 OVMax= 7.44D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  7.73D-06    CP:  9.61D-01 -2.16D-02  1.02D+00  9.03D-01  7.59D-01
                    CP:  1.53D+00  1.52D+00  1.52D+00
 E= -3055.57296476930     Delta-E=       -0.000002634339 Rises=F Damp=F
 DIIS: error= 3.31D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57296476930     IErMin= 9 ErrMin= 3.31D-05
 ErrMax= 3.31D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.19D-06 BMatP= 1.74D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-04 0.361D-04 0.233D-02 0.190D-01 0.266D-02-0.165D+00
 Coeff-Com: -0.328D+00-0.100D-01 0.148D+01
 Coeff:      0.200D-04 0.361D-04 0.233D-02 0.190D-01 0.266D-02-0.165D+00
 Coeff:     -0.328D+00-0.100D-01 0.148D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.44D-05 MaxDP=1.21D-02 DE=-2.63D-06 OVMax= 1.31D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  9.27D-06    CP:  9.61D-01 -2.19D-02  1.02D+00  8.90D-01  7.54D-01
                    CP:  1.60D+00  1.85D+00  2.10D+00  2.59D+00
 E= -3055.57296840154     Delta-E=       -0.000003632246 Rises=F Damp=F
 DIIS: error= 2.58D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57296840154     IErMin=10 ErrMin= 2.58D-05
 ErrMax= 2.58D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.54D-07 BMatP= 1.19D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.767D-04-0.350D-04 0.222D-02 0.131D-01 0.230D-01 0.720D-02
 Coeff-Com: -0.269D+00-0.992D+00 0.404D+00 0.181D+01
 Coeff:     -0.767D-04-0.350D-04 0.222D-02 0.131D-01 0.230D-01 0.720D-02
 Coeff:     -0.269D+00-0.992D+00 0.404D+00 0.181D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-04 MaxDP=2.67D-02 DE=-3.63D-06 OVMax= 2.40D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.23D-05    CP:  9.62D-01 -2.27D-02  1.02D+00  8.71D-01  7.40D-01
                    CP:  1.69D+00  2.29D+00  2.72D+00  3.00D+00  3.00D+00
 E= -3055.57297270103     Delta-E=       -0.000004299493 Rises=F Damp=F
 DIIS: error= 1.45D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57297270103     IErMin=11 ErrMin= 1.45D-05
 ErrMax= 1.45D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.13D-07 BMatP= 7.54D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.385D-04-0.279D-04-0.196D-02-0.414D-02 0.110D-01 0.104D+00
 Coeff-Com:  0.116D+00-0.287D+00-0.761D+00 0.559D+00 0.126D+01
 Coeff:     -0.385D-04-0.279D-04-0.196D-02-0.414D-02 0.110D-01 0.104D+00
 Coeff:      0.116D+00-0.287D+00-0.761D+00 0.559D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.74D-05 MaxDP=2.13D-02 DE=-4.30D-06 OVMax= 1.66D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.22D-05    CP:  9.63D-01 -2.31D-02  1.02D+00  8.68D-01  7.31D-01
                    CP:  1.64D+00  2.45D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00
 E= -3055.57297414278     Delta-E=       -0.000001441747 Rises=F Damp=F
 DIIS: error= 7.72D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57297414278     IErMin=12 ErrMin= 7.72D-06
 ErrMax= 7.72D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-07 BMatP= 3.13D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.166D-05-0.291D-02-0.392D-02 0.139D-02 0.497D-01
 Coeff-Com:  0.157D+00 0.236D+00-0.539D+00-0.369D+00 0.567D+00 0.904D+00
 Coeff:      0.104D-04-0.166D-05-0.291D-02-0.392D-02 0.139D-02 0.497D-01
 Coeff:      0.157D+00 0.236D+00-0.539D+00-0.369D+00 0.567D+00 0.904D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.89D-05 MaxDP=1.01D-02 DE=-1.44D-06 OVMax= 6.26D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.79D-06    CP:  9.63D-01 -2.33D-02  1.02D+00  8.73D-01  7.28D-01
                    CP:  1.58D+00  2.43D+00  2.17D+00  3.00D+00  3.00D+00
                    CP:  2.70D+00  1.65D+00
 E= -3055.57297438806     Delta-E=       -0.000000245278 Rises=F Damp=F
 DIIS: error= 4.29D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57297438806     IErMin=13 ErrMin= 4.29D-06
 ErrMax= 4.29D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.44D-08 BMatP= 1.50D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.200D-04 0.749D-05-0.121D-02-0.472D-03-0.569D-03 0.114D-02
 Coeff-Com:  0.404D-01 0.150D+00-0.546D-01-0.260D+00-0.972D-01 0.385D+00
 Coeff-Com:  0.838D+00
 Coeff:      0.200D-04 0.749D-05-0.121D-02-0.472D-03-0.569D-03 0.114D-02
 Coeff:      0.404D-01 0.150D+00-0.546D-01-0.260D+00-0.972D-01 0.385D+00
 Coeff:      0.838D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.44D-05 MaxDP=5.01D-03 DE=-2.45D-07 OVMax= 2.25D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.63D-01 -2.33D-02  1.02D+00  8.77D-01  7.26D-01
                    CP:  1.55D+00  2.40D+00  1.90D+00  3.00D+00  3.00D+00
                    CP:  2.96D+00  1.97D+00  1.69D+00
 E= -3055.57297443001     Delta-E=       -0.000000041955 Rises=F Damp=F
 DIIS: error= 3.06D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57297443001     IErMin=14 ErrMin= 3.06D-06
 ErrMax= 3.06D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.18D-09 BMatP= 3.44D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.578D-05 0.496D-06 0.117D-03 0.953D-03 0.245D-03-0.878D-02
 Coeff-Com: -0.223D-01-0.173D-01 0.942D-01 0.226D-01-0.148D+00-0.948D-01
 Coeff-Com:  0.236D+00 0.937D+00
 Coeff:      0.578D-05 0.496D-06 0.117D-03 0.953D-03 0.245D-03-0.878D-02
 Coeff:     -0.223D-01-0.173D-01 0.942D-01 0.226D-01-0.148D+00-0.948D-01
 Coeff:      0.236D+00 0.937D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.24D-06 MaxDP=1.46D-03 DE=-4.20D-08 OVMax= 6.81D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  1.21D-06    CP:  9.63D-01 -2.33D-02  1.02D+00  8.79D-01  7.26D-01
                    CP:  1.53D+00  2.39D+00  1.76D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.10D+00  2.03D+00  1.33D+00
 E= -3055.57297444194     Delta-E=       -0.000000011924 Rises=F Damp=F
 DIIS: error= 2.34D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57297444194     IErMin=15 ErrMin= 2.34D-06
 ErrMax= 2.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.00D-09 BMatP= 8.18D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.529D-05-0.170D-05 0.447D-03 0.501D-04-0.115D-03-0.138D-02
 Coeff-Com: -0.145D-01-0.482D-01 0.268D-01 0.812D-01 0.190D-01-0.127D+00
 Coeff-Com: -0.245D+00 0.127D+00 0.118D+01
 Coeff:     -0.529D-05-0.170D-05 0.447D-03 0.501D-04-0.115D-03-0.138D-02
 Coeff:     -0.145D-01-0.482D-01 0.268D-01 0.812D-01 0.190D-01-0.127D+00
 Coeff:     -0.245D+00 0.127D+00 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.58D-06 MaxDP=8.59D-04 DE=-1.19D-08 OVMax= 5.72D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.47D-07    CP:  9.63D-01 -2.33D-02  1.02D+00  8.80D-01  7.27D-01
                    CP:  1.53D+00  2.38D+00  1.70D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.16D+00  2.24D+00  1.56D+00  1.78D+00
 E= -3055.57297445075     Delta-E=       -0.000000008813 Rises=F Damp=F
 DIIS: error= 1.96D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57297445075     IErMin=16 ErrMin= 1.96D-06
 ErrMax= 1.96D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.60D-09 BMatP= 4.00D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.185D-05-0.155D-06-0.156D-03-0.555D-03-0.349D-03 0.399D-02
 Coeff-Com:  0.162D-01 0.312D-01-0.528D-01-0.507D-01 0.648D-01 0.100D+00
 Coeff-Com: -0.314D-01-0.514D+00-0.471D+00 0.190D+01
 Coeff:     -0.185D-05-0.155D-06-0.156D-03-0.555D-03-0.349D-03 0.399D-02
 Coeff:      0.162D-01 0.312D-01-0.528D-01-0.507D-01 0.648D-01 0.100D+00
 Coeff:     -0.314D-01-0.514D+00-0.471D+00 0.190D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.95D-06 MaxDP=6.77D-04 DE=-8.81D-09 OVMax= 8.09D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.54D-07    CP:  9.63D-01 -2.34D-02  1.02D+00  8.80D-01  7.27D-01
                    CP:  1.53D+00  2.38D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.19D+00  2.30D+00  1.73D+00  2.24D+00
                    CP:  2.58D+00
 E= -3055.57297446151     Delta-E=       -0.000000010761 Rises=F Damp=F
 DIIS: error= 1.43D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57297446151     IErMin=17 ErrMin= 1.43D-06
 ErrMax= 1.43D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.55D-09 BMatP= 2.60D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-05 0.587D-06-0.496D-03-0.127D-03 0.167D-03 0.278D-02
 Coeff-Com:  0.203D-01 0.612D-01-0.444D-01-0.104D+00 0.594D-02 0.168D+00
 Coeff-Com:  0.216D+00-0.395D+00-0.141D+01 0.105D+01 0.144D+01
 Coeff:      0.282D-05 0.587D-06-0.496D-03-0.127D-03 0.167D-03 0.278D-02
 Coeff:      0.203D-01 0.612D-01-0.444D-01-0.104D+00 0.594D-02 0.168D+00
 Coeff:      0.216D+00-0.395D+00-0.141D+01 0.105D+01 0.144D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.65D-06 MaxDP=3.87D-04 DE=-1.08D-08 OVMax= 1.11D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  6.46D-07    CP:  9.63D-01 -2.33D-02  1.02D+00  8.80D-01  7.28D-01
                    CP:  1.53D+00  2.39D+00  1.66D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.21D+00  2.29D+00  1.82D+00  2.69D+00
                    CP:  3.00D+00  2.42D+00
 E= -3055.57297447032     Delta-E=       -0.000000008809 Rises=F Damp=F
 DIIS: error= 6.75D-07 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57297447032     IErMin=18 ErrMin= 6.75D-07
 ErrMax= 6.75D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.37D-10 BMatP= 1.55D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.216D-05 0.522D-06-0.867D-04 0.131D-03 0.146D-03-0.808D-03
 Coeff-Com: -0.587D-03 0.448D-02 0.930D-02-0.946D-02-0.264D-01 0.937D-02
 Coeff-Com:  0.799D-01 0.122D+00-0.176D+00-0.647D+00 0.399D+00 0.124D+01
 Coeff:      0.216D-05 0.522D-06-0.867D-04 0.131D-03 0.146D-03-0.808D-03
 Coeff:     -0.587D-03 0.448D-02 0.930D-02-0.946D-02-0.264D-01 0.937D-02
 Coeff:      0.799D-01 0.122D+00-0.176D+00-0.647D+00 0.399D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.05D-06 MaxDP=1.75D-04 DE=-8.81D-09 OVMax= 6.98D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  2.32D-07    CP:  9.63D-01 -2.33D-02  1.02D+00  8.80D-01  7.28D-01
                    CP:  1.53D+00  2.39D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  2.23D+00  1.81D+00  2.81D+00
                    CP:  3.00D+00  3.00D+00  1.77D+00
 E= -3055.57297447259     Delta-E=       -0.000000002270 Rises=F Damp=F
 DIIS: error= 2.09D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57297447259     IErMin=19 ErrMin= 2.09D-07
 ErrMax= 2.09D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.83D-11 BMatP= 4.37D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.332D-06-0.126D-06 0.113D-03 0.497D-04-0.367D-04-0.992D-03
 Coeff-Com: -0.533D-02-0.138D-01 0.141D-01 0.224D-01-0.783D-02-0.378D-01
 Coeff-Com: -0.377D-01 0.122D+00 0.307D+00-0.389D+00-0.252D+00 0.232D+00
 Coeff-Com:  0.105D+01
 Coeff:     -0.332D-06-0.126D-06 0.113D-03 0.497D-04-0.367D-04-0.992D-03
 Coeff:     -0.533D-02-0.138D-01 0.141D-01 0.224D-01-0.783D-02-0.378D-01
 Coeff:     -0.377D-01 0.122D+00 0.307D+00-0.389D+00-0.252D+00 0.232D+00
 Coeff:      0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.44D-07 MaxDP=1.37D-04 DE=-2.27D-09 OVMax= 2.00D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  8.35D-08    CP:  9.63D-01 -2.33D-02  1.02D+00  8.80D-01  7.28D-01
                    CP:  1.53D+00  2.39D+00  1.67D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00  2.21D+00  1.80D+00  2.79D+00
                    CP:  3.00D+00  3.00D+00  1.97D+00  1.61D+00
 E= -3055.57297447279     Delta-E=       -0.000000000201 Rises=F Damp=F
 DIIS: error= 1.12D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57297447279     IErMin=20 ErrMin= 1.12D-07
 ErrMax= 1.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.06D-11 BMatP= 7.83D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-06-0.762D-07 0.425D-04-0.313D-04-0.565D-04-0.498D-04
 Coeff-Com: -0.962D-03-0.372D-02 0.104D-02 0.659D-02 0.332D-02-0.991D-02
 Coeff-Com: -0.222D-01 0.581D-02 0.102D+00 0.264D-01-0.133D+00-0.171D+00
 Coeff-Com:  0.271D+00 0.925D+00
 Coeff:     -0.366D-06-0.762D-07 0.425D-04-0.313D-04-0.565D-04-0.498D-04
 Coeff:     -0.962D-03-0.372D-02 0.104D-02 0.659D-02 0.332D-02-0.991D-02
 Coeff:     -0.222D-01 0.581D-02 0.102D+00 0.264D-01-0.133D+00-0.171D+00
 Coeff:      0.271D+00 0.925D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.40D-08 MaxDP=1.12D-05 DE=-2.01D-10 OVMax= 5.16D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57297447314     Delta-E=       -0.000000000343 Rises=F Damp=F
 DIIS: error= 1.13D-07 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57297447314     IErMin=19 ErrMin= 1.12D-07
 ErrMax= 1.13D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 8.28D-12 BMatP= 2.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.431D-08-0.288D-04 0.308D-05 0.266D-04 0.233D-03 0.128D-02
 Coeff-Com:  0.352D-02-0.358D-02-0.540D-02 0.194D-02 0.901D-02 0.863D-02
 Coeff-Com: -0.345D-01-0.790D-01 0.117D+00 0.604D-01-0.829D-01-0.284D+00
 Coeff-Com:  0.103D+00 0.119D+01
 Coeff:      0.431D-08-0.288D-04 0.308D-05 0.266D-04 0.233D-03 0.128D-02
 Coeff:      0.352D-02-0.358D-02-0.540D-02 0.194D-02 0.901D-02 0.863D-02
 Coeff:     -0.345D-01-0.790D-01 0.117D+00 0.604D-01-0.829D-01-0.284D+00
 Coeff:      0.103D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.02D-07 MaxDP=5.10D-05 DE=-3.43D-10 OVMax= 2.72D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  9.52D-08    CP:  1.00D+00
 E= -3055.57297447320     Delta-E=       -0.000000000059 Rises=F Damp=F
 DIIS: error= 9.95D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57297447320     IErMin=20 ErrMin= 9.95D-08
 ErrMax= 9.95D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.10D-12 BMatP= 8.28D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.135D-04 0.664D-05 0.213D-04 0.562D-04 0.336D-03 0.100D-02
 Coeff-Com: -0.590D-03-0.188D-02-0.526D-03 0.349D-02 0.572D-02-0.307D-02
 Coeff-Com: -0.309D-01-0.730D-03 0.365D-01 0.437D-01-0.869D-01-0.258D+00
 Coeff-Com:  0.390D-01 0.125D+01
 Coeff:     -0.135D-04 0.664D-05 0.213D-04 0.562D-04 0.336D-03 0.100D-02
 Coeff:     -0.590D-03-0.188D-02-0.526D-03 0.349D-02 0.572D-02-0.307D-02
 Coeff:     -0.309D-01-0.730D-03 0.365D-01 0.437D-01-0.869D-01-0.258D+00
 Coeff:      0.390D-01 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.63D-08 MaxDP=1.38D-05 DE=-5.91D-11 OVMax= 1.83D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.62D-08    CP:  1.00D+00  1.30D+00
 E= -3055.57297447316     Delta-E=        0.000000000040 Rises=F Damp=F
 DIIS: error= 8.38D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57297447320     IErMin=20 ErrMin= 8.38D-08
 ErrMax= 8.38D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.66D-12 BMatP= 4.10D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.803D-05-0.771D-05-0.198D-04-0.101D-03-0.364D-03 0.573D-03
 Coeff-Com:  0.308D-03-0.712D-03-0.619D-03 0.680D-03 0.106D-01 0.113D-01
 Coeff-Com: -0.447D-01-0.545D-02 0.562D-01 0.904D-01-0.135D+00-0.578D+00
 Coeff-Com:  0.271D+00 0.132D+01
 Coeff:     -0.803D-05-0.771D-05-0.198D-04-0.101D-03-0.364D-03 0.573D-03
 Coeff:      0.308D-03-0.712D-03-0.619D-03 0.680D-03 0.106D-01 0.113D-01
 Coeff:     -0.447D-01-0.545D-02 0.562D-01 0.904D-01-0.135D+00-0.578D+00
 Coeff:      0.271D+00 0.132D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.34D-08 MaxDP=2.93D-05 DE= 4.00D-11 OVMax= 2.29D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.52D-08    CP:  1.00D+00  1.66D+00  2.53D+00
 E= -3055.57297447311     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 6.31D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57297447320     IErMin=20 ErrMin= 6.31D-08
 ErrMax= 6.31D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.50D-12 BMatP= 2.66D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.593D-05 0.380D-05 0.870D-04 0.330D-03-0.395D-03-0.331D-03
 Coeff-Com:  0.558D-03 0.633D-04-0.500D-03-0.535D-02 0.164D-03 0.235D-01
 Coeff-Com: -0.853D-02-0.422D-01 0.495D-02 0.199D+00 0.160D+00-0.102D+01
 Coeff-Com: -0.235D+00 0.192D+01
 Coeff:     -0.593D-05 0.380D-05 0.870D-04 0.330D-03-0.395D-03-0.331D-03
 Coeff:      0.558D-03 0.633D-04-0.500D-03-0.535D-02 0.164D-03 0.235D-01
 Coeff:     -0.853D-02-0.422D-01 0.495D-02 0.199D+00 0.160D+00-0.102D+01
 Coeff:     -0.235D+00 0.192D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.60D-07 MaxDP=5.57D-05 DE= 4.27D-11 OVMax= 3.13D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  6.77D-08    CP:  1.00D+00  2.09D+00  3.00D+00  3.00D+00
 E= -3055.57297447311     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 3.52D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57297447320     IErMin=20 ErrMin= 3.52D-08
 ErrMax= 3.52D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.11D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.321D-04 0.110D-03 0.267D-03-0.482D-03-0.222D-03 0.652D-03
 Coeff-Com:  0.309D-03-0.107D-02-0.756D-02-0.526D-02 0.319D-01-0.335D-03
 Coeff-Com: -0.432D-01-0.496D-01 0.130D+00 0.373D+00-0.399D+00-0.842D+00
 Coeff-Com:  0.461D+00 0.135D+01
 Coeff:      0.321D-04 0.110D-03 0.267D-03-0.482D-03-0.222D-03 0.652D-03
 Coeff:      0.309D-03-0.107D-02-0.756D-02-0.526D-02 0.319D-01-0.335D-03
 Coeff:     -0.432D-01-0.496D-01 0.130D+00 0.373D+00-0.399D+00-0.842D+00
 Coeff:      0.461D+00 0.135D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.04D-07 MaxDP=3.72D-05 DE= 3.64D-12 OVMax= 2.36D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  3.57D-08    CP:  1.00D+00  2.28D+00  3.00D+00  3.00D+00  2.06D+00
 E= -3055.57297447316     Delta-E=       -0.000000000047 Rises=F Damp=F
 DIIS: error= 1.48D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57297447320     IErMin=20 ErrMin= 1.48D-08
 ErrMax= 1.48D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.85D-13 BMatP= 6.11D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.160D-05 0.455D-06-0.221D-04 0.620D-05 0.262D-04 0.163D-03
 Coeff-Com: -0.196D-03-0.526D-03-0.124D-02 0.208D-02 0.168D-02 0.329D-03
 Coeff-Com: -0.147D-01-0.244D-01 0.505D-01 0.221D+00-0.159D+00-0.517D+00
 Coeff-Com:  0.373D+00 0.107D+01
 Coeff:      0.160D-05 0.455D-06-0.221D-04 0.620D-05 0.262D-04 0.163D-03
 Coeff:     -0.196D-03-0.526D-03-0.124D-02 0.208D-02 0.168D-02 0.329D-03
 Coeff:     -0.147D-01-0.244D-01 0.505D-01 0.221D+00-0.159D+00-0.517D+00
 Coeff:      0.373D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.64D-08 MaxDP=2.03D-05 DE=-4.73D-11 OVMax= 1.01D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  6.30D-09    CP:  1.00D+00  2.37D+00  3.00D+00  3.00D+00  2.51D+00
                    CP:  1.50D+00
 E= -3055.57297447312     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 5.21D-09 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57297447320     IErMin=20 ErrMin= 5.21D-09
 ErrMax= 5.21D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 5.42D-14 BMatP= 1.85D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.351D-04 0.484D-04 0.742D-05-0.150D-03 0.984D-04 0.344D-03
 Coeff-Com:  0.195D-02 0.516D-03-0.912D-02 0.143D-02 0.145D-01 0.105D-01
 Coeff-Com: -0.532D-01-0.109D+00 0.211D+00 0.249D+00-0.338D+00-0.368D+00
 Coeff-Com:  0.327D+00 0.106D+01
 Coeff:     -0.351D-04 0.484D-04 0.742D-05-0.150D-03 0.984D-04 0.344D-03
 Coeff:      0.195D-02 0.516D-03-0.912D-02 0.143D-02 0.145D-01 0.105D-01
 Coeff:     -0.532D-01-0.109D+00 0.211D+00 0.249D+00-0.338D+00-0.368D+00
 Coeff:      0.327D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.91D-08 MaxDP=9.86D-06 DE= 3.37D-11 OVMax= 4.51D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  2.49D-09    CP:  1.00D+00  2.45D+00  3.00D+00  3.00D+00  2.68D+00
                    CP:  1.72D+00  1.09D+00
 E= -3055.57297447320     Delta-E=       -0.000000000082 Rises=F Damp=F
 DIIS: error= 1.05D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57297447320     IErMin=20 ErrMin= 1.05D-09
 ErrMax= 1.05D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.09D-14 BMatP= 5.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.984D-05-0.216D-04-0.304D-04 0.455D-04 0.189D-03 0.414D-03
 Coeff-Com: -0.102D-03-0.180D-02 0.327D-03 0.219D-02 0.373D-02-0.499D-02
 Coeff-Com: -0.223D-01-0.926D-02 0.673D-01 0.448D-01-0.127D+00-0.169D+00
 Coeff-Com:  0.198D+00 0.102D+01
 Coeff:      0.984D-05-0.216D-04-0.304D-04 0.455D-04 0.189D-03 0.414D-03
 Coeff:     -0.102D-03-0.180D-02 0.327D-03 0.219D-02 0.373D-02-0.499D-02
 Coeff:     -0.223D-01-0.926D-02 0.673D-01 0.448D-01-0.127D+00-0.169D+00
 Coeff:      0.198D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.46D-09 MaxDP=7.74D-07 DE=-8.19D-11 OVMax= 9.85D-08

 Error on total polarization charges =  0.01389
 SCF Done:  E(UBHandHLYP) =  -3055.57297447     A.U. after   28 cycles
            NFock= 28  Conv=0.45D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044806890847D+03 PE=-1.227087345987D+04 EE= 3.634537488447D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 07:21:25 2022, MaxMem=  1073741824 cpu:      9099.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10222609D+03


 **** Warning!!: The largest beta MO coefficient is  0.10631967D+03

 Leave Link  801 at Fri Jul  8 07:21:25 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 07:21:27 2022, MaxMem=  1073741824 cpu:        17.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 07:21:28 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     268
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 07:33:35 2022, MaxMem=  1073741824 cpu:     11572.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.49D+02 2.15D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 9.99D+00 3.70D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.94D-01 1.47D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.17D-03 5.23D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.91D-05 6.44D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.19D-07 5.90D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.50D-09 3.87D-06.
     40 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.38D-11 3.79D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 2.88D-13 3.19D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 6.38D-15 4.13D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 4.68D-15 5.78D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 9.88D-15 6.63D-09.
      3 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 1.30D-14 7.43D-09.
      2 vectors produced by pass 13 Test12= 8.63D-14 1.00D-09 XBig12= 1.19D-15 1.75D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   939 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 08:37:33 2022, MaxMem=  1073741824 cpu:     61318.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     268
 Leave Link  701 at Fri Jul  8 08:37:52 2022, MaxMem=  1073741824 cpu:       293.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 08:37:53 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 08:46:15 2022, MaxMem=  1073741824 cpu:      8040.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.56146094D+00 2.28201971D+00 2.61887910D+00
 Polarizability= 2.35740105D+02 4.05779749D+00 2.23595406D+02
                 2.79328606D+00 1.27420977D+00 1.96103915D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000497828   -0.000127890   -0.000367467
      2        6          -0.000315337   -0.000113944    0.000290938
      3        6           0.000305764    0.000159931    0.000205830
      4        6           0.000141413   -0.000351894    0.000313562
      5        6           0.000048969   -0.000261558    0.000127822
      6        7           0.000075656   -0.000030624    0.001319323
      7        8          -0.000389194   -0.000256619    0.000208627
      8        8          -0.000167675    0.000169033   -0.000207244
      9        1          -0.000032619    0.000009113    0.000034661
     10        1          -0.000128207   -0.000044059   -0.000093122
     11        1           0.000036340   -0.000032819   -0.000008838
     12        1           0.000023200   -0.000080116   -0.000063788
     13        1          -0.000048060   -0.000083769    0.000137321
     14        1          -0.000048837   -0.000038880   -0.000064773
     15        1          -0.000170478    0.000334872   -0.000369669
     16        1           0.000147095    0.000039440   -0.000283866
     17        6           0.000173150   -0.000457130    0.000081444
     18        6           0.000046419   -0.000026302   -0.000026906
     19        8           0.000557926    0.000326454   -0.000423142
     20        8          -0.000102518    0.000273983    0.000057781
     21        1          -0.000014165   -0.000124829   -0.000022898
     22        7          -0.000052154    0.000071151    0.000160999
     23        6          -0.000234332   -0.000105889    0.000060856
     24        1           0.000089581    0.000090851   -0.000068924
     25        6           0.000016353   -0.000012169    0.000059607
     26        1           0.000010611   -0.000122319   -0.000296443
     27        1           0.000624625    0.000301672   -0.000163269
     28        6           0.000037701   -0.000067568    0.000040259
     29        1           0.000154943   -0.000022091    0.000254273
     30        1          -0.000236811   -0.000130213    0.000059252
     31        1          -0.000162691    0.000147938   -0.000103880
     32        1           0.000096852   -0.000011727   -0.000153501
     33        1          -0.000074924    0.000025457    0.000021172
     34       29           0.000065552    0.000528813    0.001029329
     35       17          -0.000042631   -0.000058042   -0.000108645
     36        8          -0.000729289   -0.000453658   -0.000362586
     37        8          -0.001272980    0.000278871    0.000732463
     38        1          -0.000318328    0.000029521    0.000345028
     39        1           0.000712011    0.000158609    0.000088888
     40        1           0.000295987    0.000123327   -0.000062205
     41        1           0.000124083   -0.000219241    0.000117633
     42        1           0.000017318   -0.000457353   -0.002426937
     43        1           0.000241851    0.000621669   -0.000068965
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002426937 RMS     0.000369131
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 08:46:16 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.003417548 RMS     0.000475707
 Search for a local minimum.
 Step number  11 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .47571D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -3.05D-04 DEPred=-3.90D-04 R= 7.82D-01
 TightC=F SS=  1.41D+00  RLast= 3.78D-01 DXNew= 1.7838D-01 1.1330D+00
 Trust test= 7.82D-01 RLast= 3.78D-01 DXMaxT set to 1.78D-01
 ITU=  1  0  0 -1  0 -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.00121   0.00058   0.00061   0.00093   0.00141
     Eigenvalues ---    0.00222   0.00243   0.00312   0.00371   0.00390
     Eigenvalues ---    0.00625   0.00662   0.00715   0.00888   0.01144
     Eigenvalues ---    0.01288   0.01361   0.01573   0.01671   0.01846
     Eigenvalues ---    0.01923   0.01963   0.02092   0.02453   0.02594
     Eigenvalues ---    0.02909   0.03107   0.03781   0.03795   0.04037
     Eigenvalues ---    0.04062   0.04128   0.04156   0.04273   0.04330
     Eigenvalues ---    0.04365   0.04427   0.04459   0.04586   0.04601
     Eigenvalues ---    0.04833   0.05012   0.05097   0.05185   0.05208
     Eigenvalues ---    0.05330   0.05440   0.05819   0.06073   0.06097
     Eigenvalues ---    0.06403   0.06502   0.06674   0.06745   0.06794
     Eigenvalues ---    0.06950   0.07098   0.07239   0.07417   0.08065
     Eigenvalues ---    0.08383   0.09300   0.09593   0.09690   0.10287
     Eigenvalues ---    0.10343   0.10441   0.10519   0.10989   0.12078
     Eigenvalues ---    0.12523   0.14000   0.15849   0.16518   0.16977
     Eigenvalues ---    0.19865   0.21346   0.22040   0.23493   0.23615
     Eigenvalues ---    0.24274   0.24823   0.25548   0.25777   0.26187
     Eigenvalues ---    0.26795   0.28486   0.29046   0.30047   0.30930
     Eigenvalues ---    0.31611   0.32152   0.33195   0.35444   0.35542
     Eigenvalues ---    0.35924   0.36112   0.36242   0.36454   0.36514
     Eigenvalues ---    0.36605   0.36789   0.36957   0.36976   0.37010
     Eigenvalues ---    0.37110   0.37324   0.37757   0.39881   0.45759
     Eigenvalues ---    0.45980   0.46382   0.53018   0.53819   0.54110
     Eigenvalues ---    0.55417   0.55611   0.56661   0.57112   0.57780
     Eigenvalues ---    0.87456   0.89677   1.28366
 Eigenvalue     1 is  -1.21D-03 should be greater than     0.000000 Eigenvector:
                          D59       D61       D9       D132       D60
   1                    0.30459   0.27644  -0.26369  -0.23511   0.22778
                          D10      D131       D4        D15       D16
   1                   -0.21299  -0.18427   0.14950   0.14307   0.14254
 RFO step:  Lambda=-1.57252928D-03 EMin=-1.21453484D-03
 Quintic linear search produced a step of  0.00872.
 Iteration  1 RMS(Cart)=  0.14397888 RMS(Int)=  0.00567388
 Iteration  2 RMS(Cart)=  0.01230746 RMS(Int)=  0.00011525
 Iteration  3 RMS(Cart)=  0.00006289 RMS(Int)=  0.00011243
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011243
 ITry= 1 IFail=0 DXMaxC= 6.38D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84223  -0.00070  -0.00001   0.00179   0.00178   2.84401
    R2        2.45512   0.00027   0.00000  -0.00027  -0.00026   2.45486
    R3        2.29919   0.00003   0.00000   0.00024   0.00024   2.29943
    R4        2.94053  -0.00020  -0.00001  -0.00189  -0.00193   2.93860
    R5        2.81531  -0.00031  -0.00001   0.00260   0.00257   2.81788
    R6        2.04821  -0.00047   0.00001  -0.00045  -0.00044   2.04776
    R7        2.89593  -0.00009  -0.00001  -0.00138  -0.00139   2.89454
    R8        2.04568   0.00004   0.00000   0.00103   0.00103   2.04671
    R9        2.04736   0.00003   0.00000  -0.00109  -0.00109   2.04627
   R10        2.86250  -0.00014   0.00000  -0.00090  -0.00085   2.86165
   R11        2.04666  -0.00004   0.00000   0.00000   0.00000   2.04666
   R12        2.05080   0.00009   0.00000   0.00083   0.00083   2.05163
   R13        2.83529  -0.00039  -0.00002  -0.00108  -0.00110   2.83419
   R14        2.04273   0.00000   0.00000   0.00030   0.00030   2.04303
   R15        2.04664  -0.00004   0.00000   0.00020   0.00020   2.04684
   R16        1.96513   0.00038   0.00001  -0.00151  -0.00150   1.96362
   R17        1.91646  -0.00028  -0.00001  -0.00054  -0.00055   1.91591
   R18        1.81621   0.00017   0.00000   0.00068   0.00068   1.81689
   R19        3.79789  -0.00068   0.00006  -0.00904  -0.00898   3.78891
   R20        2.83388   0.00026   0.00001  -0.00030  -0.00029   2.83359
   R21        2.30082   0.00029  -0.00001   0.00085   0.00085   2.30167
   R22        2.46407   0.00017   0.00002  -0.00088  -0.00087   2.46320
   R23        2.78468  -0.00004  -0.00001  -0.00149  -0.00149   2.78318
   R24        2.87584   0.00014   0.00000   0.00108   0.00115   2.87699
   R25        2.05929  -0.00003  -0.00001   0.00038   0.00038   2.05967
   R26        1.82088  -0.00009   0.00000  -0.00019  -0.00019   1.82068
   R27        2.81002  -0.00028  -0.00001  -0.00349  -0.00356   2.80646
   R28        1.91645  -0.00010  -0.00001   0.00056   0.00055   1.91700
   R29        3.79939  -0.00092   0.00000  -0.00689  -0.00689   3.79250
   R30        2.92514  -0.00011   0.00000  -0.00009  -0.00014   2.92500
   R31        2.04459  -0.00005   0.00000  -0.00013  -0.00013   2.04447
   R32        2.04673   0.00027   0.00000   0.00118   0.00119   2.04792
   R33        2.91107   0.00008   0.00001   0.00401   0.00406   2.91513
   R34        2.04774   0.00003   0.00000   0.00014   0.00014   2.04788
   R35        2.04961   0.00001   0.00000  -0.00043  -0.00043   2.04918
   R36        2.05364  -0.00007  -0.00001   0.00059   0.00058   2.05422
   R37        2.04637   0.00001   0.00000  -0.00011  -0.00011   2.04626
   R38        4.25865  -0.00004  -0.00004   0.00783   0.00779   4.26645
   R39        3.87602  -0.00016  -0.00015  -0.00233  -0.00248   3.87354
   R40        1.81196  -0.00027   0.00001  -0.00006  -0.00004   1.81192
   R41        1.81000   0.00059   0.00000   0.00135   0.00135   1.81135
   R42        1.80631   0.00009   0.00000   0.00006   0.00006   1.80636
   R43        1.81885  -0.00008   0.00000  -0.00024  -0.00025   1.81860
   R44        3.30934   0.00066   0.00002   0.01624   0.01626   3.32560
    A1        2.06458   0.00197  -0.00001  -0.00124  -0.00147   2.06311
    A2        2.12161  -0.00342   0.00002   0.00035   0.00015   2.12176
    A3        2.09607   0.00145  -0.00001   0.00246   0.00223   2.09829
    A4        1.96336   0.00096   0.00004   0.02894   0.02910   1.99246
    A5        1.93986  -0.00162  -0.00001  -0.00463  -0.00485   1.93500
    A6        1.90246   0.00039  -0.00004  -0.01638  -0.01642   1.88604
    A7        1.84187   0.00033  -0.00001   0.00237   0.00211   1.84398
    A8        1.93801  -0.00052   0.00000  -0.00999  -0.00989   1.92812
    A9        1.87607   0.00040   0.00002  -0.00095  -0.00094   1.87514
   A10        1.82905  -0.00043   0.00001  -0.00251  -0.00269   1.82636
   A11        1.89521  -0.00003   0.00000  -0.00042  -0.00036   1.89485
   A12        1.95414   0.00029   0.00000   0.00279   0.00284   1.95697
   A13        1.94620   0.00037   0.00000  -0.00116  -0.00115   1.94505
   A14        1.95512  -0.00010   0.00000   0.00218   0.00227   1.95739
   A15        1.88397  -0.00010   0.00000  -0.00092  -0.00095   1.88302
   A16        1.81798   0.00039   0.00002  -0.00193  -0.00204   1.81594
   A17        1.95456   0.00000   0.00000   0.00011   0.00015   1.95471
   A18        1.93406  -0.00028  -0.00001  -0.00028  -0.00026   1.93380
   A19        1.94757  -0.00002   0.00001  -0.00108  -0.00104   1.94653
   A20        1.91773  -0.00019  -0.00001   0.00486   0.00489   1.92262
   A21        1.89169   0.00008   0.00000  -0.00151  -0.00153   1.89016
   A22        1.78457  -0.00012  -0.00001   0.00085   0.00075   1.78532
   A23        2.00886   0.00007   0.00000   0.00447   0.00450   2.01335
   A24        1.96467   0.00006   0.00002  -0.00407  -0.00403   1.96065
   A25        1.89637   0.00001   0.00001  -0.00032  -0.00028   1.89609
   A26        1.88252  -0.00003  -0.00001   0.00142   0.00142   1.88394
   A27        1.91744  -0.00001  -0.00001  -0.00209  -0.00211   1.91533
   A28        1.85713   0.00003  -0.00002   0.00315   0.00301   1.86014
   A29        1.97420  -0.00109  -0.00001   0.00066   0.00064   1.97484
   A30        1.93623   0.00049   0.00004   0.00055   0.00063   1.93686
   A31        1.87599   0.00116   0.00004   0.00681   0.00686   1.88285
   A32        1.95858  -0.00054  -0.00003  -0.00360  -0.00357   1.95501
   A33        1.86267  -0.00007  -0.00001  -0.00738  -0.00740   1.85526
   A34        2.00555   0.00003   0.00001   0.00032   0.00033   2.00588
   A35        2.28793   0.00322  -0.00010   0.01881   0.01871   2.30664
   A36        2.10819   0.00034   0.00005  -0.00056  -0.00051   2.10768
   A37        2.00567  -0.00014  -0.00004   0.00214   0.00210   2.00777
   A38        2.16834  -0.00021  -0.00001  -0.00165  -0.00166   2.16668
   A39        1.90375  -0.00001   0.00004   0.00130   0.00145   1.90519
   A40        2.11254   0.00043  -0.00004   0.00466   0.00470   2.11724
   A41        1.83435  -0.00028   0.00000  -0.00297  -0.00301   1.83134
   A42        1.81809  -0.00026   0.00002  -0.00322  -0.00337   1.81473
   A43        1.87382   0.00019  -0.00001  -0.00084  -0.00085   1.87297
   A44        1.91096  -0.00007   0.00000   0.00066   0.00066   1.91163
   A45        1.93838  -0.00017  -0.00001  -0.00256  -0.00257   1.93581
   A46        1.81062   0.00015   0.00000  -0.00756  -0.00787   1.80276
   A47        1.86982   0.00007   0.00001   0.00246   0.00252   1.87234
   A48        1.95243  -0.00005   0.00004   0.00647   0.00667   1.95910
   A49        1.84886   0.00018   0.00001   0.00277   0.00281   1.85167
   A50        2.21751  -0.00019  -0.00006  -0.00105  -0.00096   2.21655
   A51        1.73848  -0.00013   0.00001  -0.00190  -0.00197   1.73651
   A52        1.84170  -0.00004   0.00000  -0.00408  -0.00458   1.83712
   A53        1.89590   0.00008   0.00001   0.00493   0.00512   1.90103
   A54        1.90012  -0.00032  -0.00001  -0.00791  -0.00779   1.89233
   A55        1.98527  -0.00006   0.00000   0.00261   0.00275   1.98802
   A56        1.94555   0.00031   0.00001   0.00207   0.00216   1.94772
   A57        1.89285   0.00000  -0.00001   0.00179   0.00171   1.89456
   A58        1.84307  -0.00004   0.00001  -0.00061  -0.00100   1.84207
   A59        1.95067  -0.00005   0.00000  -0.00231  -0.00220   1.94847
   A60        1.91722   0.00005   0.00000   0.00206   0.00217   1.91939
   A61        1.94574   0.00009  -0.00001  -0.00280  -0.00271   1.94302
   A62        1.92828  -0.00005   0.00001   0.00372   0.00386   1.93215
   A63        1.87941   0.00000   0.00000   0.00008   0.00001   1.87943
   A64        1.77285   0.00001   0.00004   0.00132   0.00114   1.77398
   A65        1.91900   0.00008   0.00000  -0.00084  -0.00078   1.91822
   A66        1.96428  -0.00006  -0.00002   0.00013   0.00017   1.96445
   A67        1.94279   0.00004   0.00000  -0.00035  -0.00033   1.94246
   A68        1.97322  -0.00005   0.00000  -0.00018  -0.00007   1.97315
   A69        1.89037  -0.00001  -0.00001  -0.00006  -0.00011   1.89026
   A70        2.79191  -0.00049   0.00006   0.02469   0.02475   2.81666
   A71        1.64100  -0.00005  -0.00004  -0.00908  -0.00883   1.63217
   A72        1.53285   0.00033  -0.00004   0.01763   0.01732   1.55017
   A73        1.64779   0.00029  -0.00002  -0.00877  -0.00861   1.63918
   A74        1.59838  -0.00030  -0.00014  -0.00714  -0.00766   1.59071
   A75        2.73336  -0.00023   0.00066  -0.00315  -0.00266   2.73070
   A76        2.07082  -0.00013  -0.00001  -0.00970  -0.01025   2.06057
   A77        2.09284  -0.00037  -0.00026  -0.02712  -0.02792   2.06492
   A78        1.86787   0.00032  -0.00003  -0.00196  -0.00273   1.86514
   A79        1.85741   0.00022  -0.00002   0.00108   0.00087   1.85828
   A80        2.10864  -0.00005  -0.00003  -0.01074  -0.01091   2.09772
   A81        1.99808  -0.00026  -0.00007  -0.01359  -0.01380   1.98428
   A82        2.78118   0.00253   0.00021   0.03846   0.03867   2.81985
    D1        1.33609   0.00027  -0.00032  -0.05417  -0.05451   1.28158
    D2       -2.88601   0.00022  -0.00031  -0.03522  -0.03562  -2.92163
    D3       -0.82135  -0.00001  -0.00032  -0.04939  -0.04964  -0.87099
    D4       -1.75918   0.00008  -0.00040  -0.09347  -0.09385  -1.85303
    D5        0.30190   0.00003  -0.00039  -0.07451  -0.07496   0.22694
    D6        2.36657  -0.00020  -0.00040  -0.08868  -0.08898   2.27759
    D7        0.09957  -0.00026  -0.00024  -0.04289  -0.04314   0.05644
    D8       -3.08764  -0.00021  -0.00016  -0.00425  -0.00440  -3.09204
    D9       -3.13360   0.00091   0.00040   0.18407   0.18450  -2.94910
   D10        0.05513   0.00071   0.00032   0.14418   0.14448   0.19961
   D11        2.08398  -0.00102   0.00022  -0.02365  -0.02334   2.06065
   D12       -2.11755  -0.00083   0.00022  -0.02655  -0.02628  -2.14383
   D13       -0.03914  -0.00079   0.00021  -0.02626  -0.02597  -0.06510
   D14       -0.03402   0.00020   0.00020  -0.03624  -0.03605  -0.07008
   D15        2.04763   0.00039   0.00020  -0.03914  -0.03900   2.00863
   D16       -2.15714   0.00043   0.00020  -0.03885  -0.03868  -2.19583
   D17       -2.06168  -0.00020   0.00019  -0.03147  -0.03123  -2.09291
   D18        0.01998  -0.00001   0.00019  -0.03437  -0.03417  -0.01420
   D19        2.09839   0.00003   0.00019  -0.03409  -0.03386   2.06453
   D20       -2.53601  -0.00051  -0.00023  -0.00178  -0.00194  -2.53795
   D21       -0.48018   0.00032  -0.00020   0.00893   0.00875  -0.47143
   D22        1.61223  -0.00016  -0.00020   0.00029   0.00013   1.61236
   D23       -0.40282  -0.00006  -0.00018   0.03224   0.03209  -0.37072
   D24        1.65301   0.00077  -0.00015   0.04294   0.04278   1.69579
   D25       -2.53777   0.00029  -0.00015   0.03430   0.03416  -2.50361
   D26        1.66666  -0.00030  -0.00018   0.02143   0.02128   1.68794
   D27       -2.56070   0.00053  -0.00015   0.03213   0.03198  -2.52873
   D28       -0.46830   0.00005  -0.00015   0.02349   0.02335  -0.44495
   D29        0.44986  -0.00026  -0.00015   0.02707   0.02693   0.47680
   D30        2.55714  -0.00004  -0.00013   0.02464   0.02449   2.58164
   D31       -1.61145  -0.00013  -0.00014   0.02259   0.02246  -1.58899
   D32       -1.59720  -0.00017  -0.00016   0.02961   0.02949  -1.56771
   D33        0.51008   0.00006  -0.00014   0.02717   0.02705   0.53713
   D34        2.62468  -0.00003  -0.00015   0.02513   0.02501   2.64969
   D35        2.57234  -0.00024  -0.00015   0.03008   0.02993   2.60227
   D36       -1.60357  -0.00001  -0.00013   0.02765   0.02750  -1.57607
   D37        0.51103  -0.00010  -0.00014   0.02560   0.02546   0.53649
   D38       -0.69350   0.00020   0.00005  -0.00828  -0.00821  -0.70172
   D39       -2.74582   0.00023   0.00004  -0.01063  -0.01058  -2.75639
   D40        1.32189   0.00014   0.00003  -0.00793  -0.00790   1.31399
   D41       -2.80546  -0.00003   0.00003  -0.00665  -0.00659  -2.81205
   D42        1.42542   0.00000   0.00002  -0.00899  -0.00895   1.41646
   D43       -0.79007  -0.00010   0.00002  -0.00630  -0.00628  -0.79634
   D44        1.37899   0.00001   0.00004  -0.00731  -0.00726   1.37173
   D45       -0.67332   0.00004   0.00003  -0.00965  -0.00963  -0.68295
   D46       -2.88880  -0.00006   0.00003  -0.00696  -0.00695  -2.89575
   D47        0.68570  -0.00025   0.00008  -0.01580  -0.01572   0.66997
   D48       -1.43405   0.00039   0.00009  -0.02197  -0.02189  -1.45594
   D49        2.80646   0.00006   0.00010  -0.01518  -0.01510   2.79136
   D50        2.81677  -0.00023   0.00008  -0.01034  -0.01026   2.80651
   D51        0.69703   0.00041   0.00009  -0.01651  -0.01643   0.68060
   D52       -1.34565   0.00008   0.00010  -0.00972  -0.00963  -1.35528
   D53       -1.38866  -0.00025   0.00007  -0.01221  -0.01213  -1.40079
   D54        2.77478   0.00039   0.00008  -0.01838  -0.01830   2.75648
   D55        0.73210   0.00005   0.00009  -0.01159  -0.01150   0.72060
   D56       -2.15847  -0.00017   0.00031  -0.07259  -0.07222  -2.23069
   D57       -0.11369  -0.00001   0.00031  -0.06396  -0.06371  -0.17740
   D58        1.99068  -0.00006   0.00028  -0.06857  -0.06829   1.92239
   D59       -2.99469   0.00035  -0.00045  -0.14787  -0.14844   3.14006
   D60        1.28658   0.00023  -0.00033  -0.12506  -0.12539   1.16118
   D61       -1.44744   0.00043  -0.00098  -0.12287  -0.12372  -1.57117
   D62        0.43674   0.00042  -0.00010   0.02015   0.02008   0.45682
   D63        2.54320   0.00038  -0.00007   0.02038   0.02028   2.56348
   D64       -1.56789   0.00035  -0.00010   0.02202   0.02192  -1.54597
   D65       -2.75074   0.00014  -0.00011   0.01859   0.01851  -2.73223
   D66       -0.64428   0.00010  -0.00009   0.01883   0.01871  -0.62557
   D67        1.52782   0.00007  -0.00012   0.02047   0.02035   1.54817
   D68       -3.07807   0.00010   0.00002  -0.00306  -0.00304  -3.08111
   D69        0.01584  -0.00017   0.00001  -0.00464  -0.00463   0.01121
   D70        3.05217   0.00056  -0.00003   0.03016   0.03008   3.08225
   D71        1.10120   0.00027  -0.00005   0.02937   0.02936   1.13055
   D72       -0.78679   0.00040  -0.00009   0.02735   0.02727  -0.75952
   D73        0.77376   0.00021  -0.00002   0.02577   0.02564   0.79940
   D74       -1.17722  -0.00009  -0.00004   0.02498   0.02493  -1.15229
   D75       -3.06520   0.00005  -0.00007   0.02296   0.02283  -3.04236
   D76       -1.25205   0.00033  -0.00002   0.02690   0.02684  -1.22521
   D77        3.08016   0.00003  -0.00004   0.02611   0.02612   3.10628
   D78        1.19218   0.00017  -0.00008   0.02409   0.02403   1.21621
   D79       -2.85303  -0.00011   0.00009   0.00465   0.00480  -2.84823
   D80       -0.79400  -0.00003   0.00011   0.00458   0.00468  -0.78932
   D81        1.31496  -0.00003   0.00008   0.00400   0.00411   1.31907
   D82       -0.70542  -0.00006   0.00013   0.00681   0.00705  -0.69837
   D83        1.35361   0.00003   0.00015   0.00673   0.00693   1.36054
   D84       -2.82061   0.00003   0.00012   0.00616   0.00636  -2.81426
   D85        1.29423   0.00000   0.00013   0.00451   0.00467   1.29889
   D86       -2.92993   0.00008   0.00015   0.00444   0.00455  -2.92538
   D87       -0.82097   0.00008   0.00012   0.00386   0.00398  -0.81699
   D88       -0.51706  -0.00027  -0.00011  -0.04737  -0.04743  -0.56449
   D89       -2.65198  -0.00022  -0.00011  -0.05079  -0.05082  -2.70280
   D90        1.57317  -0.00009  -0.00010  -0.05127  -0.05135   1.52182
   D91        1.44914  -0.00006  -0.00009  -0.04669  -0.04681   1.40234
   D92       -0.68578  -0.00001  -0.00009  -0.05011  -0.05020  -0.73598
   D93       -2.74380   0.00012  -0.00008  -0.05059  -0.05073  -2.79454
   D94       -2.81542  -0.00019  -0.00011  -0.04741  -0.04752  -2.86294
   D95        1.33285  -0.00014  -0.00011  -0.05083  -0.05091   1.28193
   D96       -0.72518  -0.00001  -0.00010  -0.05130  -0.05145  -0.77663
   D97        0.59667   0.00011  -0.00021  -0.00545  -0.00557   0.59110
   D98        2.59750   0.00018  -0.00033  -0.02824  -0.02858   2.56892
   D99       -0.93900  -0.00007   0.00031  -0.03566  -0.03521  -0.97421
   D100       2.84095   0.00010  -0.00023  -0.01098  -0.01126   2.82969
   D101      -1.44141   0.00016  -0.00035  -0.03378  -0.03427  -1.47568
   D102       1.30527  -0.00008   0.00029  -0.04119  -0.04090   1.26437
   D103      -1.37461   0.00011  -0.00024  -0.00957  -0.00980  -1.38441
   D104       0.62622   0.00018  -0.00036  -0.03236  -0.03281   0.59341
   D105      -2.91028  -0.00006   0.00028  -0.03977  -0.03944  -2.94972
   D106       0.07694   0.00011   0.00019   0.05116   0.05130   0.12824
   D107      -2.04175   0.00005   0.00020   0.05627   0.05648  -1.98526
   D108       2.15644   0.00005   0.00021   0.05629   0.05644   2.21288
   D109       2.15337   0.00015   0.00019   0.05599   0.05612   2.20949
   D110       0.03468   0.00009   0.00021   0.06111   0.06130   0.09598
   D111      -2.05032   0.00010   0.00022   0.06112   0.06126  -1.98906
   D112      -1.98305   0.00035   0.00019   0.06195   0.06218  -1.92088
   D113       2.18144   0.00029   0.00021   0.06707   0.06736   2.24880
   D114       0.09644   0.00029   0.00022   0.06709   0.06732   0.16376
   D115       0.37340   0.00002  -0.00019  -0.03500  -0.03519   0.33821
   D116      -1.66841  -0.00009  -0.00021  -0.03458  -0.03476  -1.70317
   D117       2.48234  -0.00007  -0.00019  -0.03412  -0.03432   2.44802
   D118       2.49528  -0.00001  -0.00020  -0.03978  -0.04003   2.45526
   D119       0.45347  -0.00012  -0.00022  -0.03937  -0.03959   0.41388
   D120      -1.67896  -0.00010  -0.00020  -0.03890  -0.03916  -1.71812
   D121      -1.69875   0.00001  -0.00020  -0.03904  -0.03922  -1.73796
   D122       2.54263  -0.00010  -0.00022  -0.03862  -0.03879   2.50384
   D123       0.41020  -0.00008  -0.00020  -0.03816  -0.03835   0.37185
   D124       1.82870   0.00048  -0.00079   0.02081   0.02011   1.84881
   D125      -0.51624   0.00058  -0.00037   0.07321   0.07263  -0.44360
   D126      -1.66261  -0.00001  -0.00073   0.04536   0.04483  -1.61779
   D127       2.27563   0.00009  -0.00031   0.09777   0.09735   2.37298
   D128       0.16873  -0.00013  -0.00071   0.00338   0.00284   0.17157
   D129      -2.17621  -0.00003  -0.00028   0.05579   0.05536  -2.12084
   D130      -2.37608   0.00008   0.00013   0.02642   0.02652  -2.34955
   D131      -1.10253   0.00033   0.00110   0.18149   0.18270  -0.91983
   D132       2.92404   0.00032   0.00126   0.20687   0.20802   3.13207
         Item               Value     Threshold  Converged?
 Maximum Force            0.003418     0.000450     NO 
 RMS     Force            0.000476     0.000300     NO 
 Maximum Displacement     0.638190     0.001800     NO 
 RMS     Displacement     0.147468     0.001200     NO 
 Predicted change in Energy=-8.211702D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 08:46:16 2022, MaxMem=  1073741824 cpu:         4.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.156541   -1.149234   -0.446222
      2          6           0        3.577113   -0.791484   -0.101309
      3          6           0        4.409055   -0.259476   -1.302551
      4          6           0        4.794657    1.168434   -0.904355
      5          6           0        4.815087    1.135004    0.609459
      6          7           0        3.618418    0.288267    0.926300
      7          8           0        1.945275   -2.231894   -1.132339
      8          8           0        1.222251   -0.448587   -0.104439
      9          1           0        5.757322    1.456336   -1.308546
     10          1           0        4.052128    1.879677   -1.252887
     11          1           0        5.283603   -0.887251   -1.421326
     12          1           0        3.850683   -0.288035   -2.229883
     13          1           0        4.698415    2.093713    1.095353
     14          1           0        5.692061    0.632106    0.998302
     15          1           0        4.049198   -1.667064    0.328514
     16          1           0        2.732188   -2.749689   -1.324846
     17          6           0       -2.113636    1.851073    0.579175
     18          6           0       -3.107721    0.966702   -0.112265
     19          8           0       -0.973363    1.471208    0.776612
     20          8           0       -2.552046    3.039821    0.885302
     21          1           0       -1.852331    3.574245    1.276522
     22          7           0       -2.731555   -0.441389    0.099658
     23          6           0       -3.832705   -1.191404   -0.556475
     24          1           0       -2.815964   -0.629575    1.092902
     25          6           0       -5.093187   -0.313309   -0.366865
     26          1           0       -3.908587   -2.170946   -0.103471
     27          1           0       -3.586272   -1.314429   -1.604599
     28          6           0       -4.587226    1.009693    0.244151
     29          1           0       -5.820680   -0.792391    0.277826
     30          1           0       -5.568604   -0.135906   -1.325192
     31          1           0       -4.707606    1.017101    1.324484
     32          1           0       -5.086561    1.881553   -0.159653
     33          1           0       -2.982355    1.179686   -1.173804
     34         29           0       -0.760732   -0.743976   -0.128298
     35         17           0       -0.675508   -2.381360    1.423781
     36          8           0       -0.814493    0.056227   -2.014675
     37          8           0        1.760986    2.335356    0.850413
     38          1           0       -0.942042   -0.540473   -2.754288
     39          1           0       -0.122819    0.669479   -2.268217
     40          1           0        1.901900    3.050501    1.468821
     41          1           0        0.818615    2.141022    0.868103
     42          1           0        2.779838    0.901619    0.908326
     43          1           0        3.665625   -0.101841    1.860906
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504983   0.000000
     3  C    2.568811   1.555038   0.000000
     4  C    3.541345   2.443066   1.531723   0.000000
     5  C    3.660611   2.397734   2.401087   1.514320   0.000000
     6  N    2.467247   1.491157   2.427532   2.347239   1.499790
     7  O    1.299055   2.408464   3.160636   4.442205   4.754544
     8  O    1.216807   2.379699   3.409833   4.002088   3.990725
     9  H    4.527496   3.356102   2.182171   1.083043   2.160972
    10  H    3.663094   2.947350   2.169295   1.085674   2.145920
    11  H    3.286028   2.159565   1.083071   2.175355   2.903982
    12  H    2.606382   2.204343   1.082839   2.183899   3.319184
    13  H    4.399350   3.318687   3.372117   2.205501   1.081124
    14  H    4.214229   2.776465   2.781178   2.170964   1.083139
    15  H    2.109624   1.083630   2.184302   3.180522   2.918408
    16  H    1.914369   2.458761   3.002256   4.447727   4.813610
    17  C    5.318617   6.311164   7.109206   7.098687   6.965693
    18  C    5.683411   6.912187   7.708581   7.944537   7.957392
    19  O    4.261260   5.157262   6.024003   6.015594   5.800615
    20  O    6.441423   7.295128   8.008058   7.789673   7.614399
    21  H    6.430408   7.101892   7.781645   7.397742   7.130872
    22  N    4.969156   6.321570   7.279258   7.761664   7.726365
    23  C    5.990409   7.434549   8.327769   8.951046   9.030830
    24  H    5.231133   6.505673   7.620766   8.071147   7.847318
    25  C    7.298193   8.687535   9.548351  10.012687  10.061049
    26  H    6.160127   7.611743   8.618277   9.356246   9.356285
    27  H    5.860805   7.338081   8.070280   8.768975   9.026883
    28  C    7.114490   8.367796   9.216081   9.453252   9.410241
    29  H    8.017957   9.405437  10.364800  10.859454  10.814082
    30  H    7.840745   9.250503   9.978450  10.453495  10.638568
    31  H    7.412484   8.598862   9.573112   9.761333   9.550228
    32  H    7.856864   9.066850   9.800865   9.934867   9.959493
    33  H    5.688716   6.932703   7.531315   7.781686   7.998883
    34  Cu   2.962396   4.338189   5.323562   5.926375   5.929976
    35  Cl   3.610478   4.789405   6.147200   6.924158   6.570737
    36  O    3.569345   4.864749   5.281311   5.825150   6.304126
    37  O    3.738996   3.739147   4.287270   3.693788   3.290356
    38  H    3.911391   5.246339   5.551644   6.265168   6.875068
    39  H    3.438439   4.529834   4.725818   5.127440   5.734165
    40  H    4.622770   4.475768   4.992222   4.188339   3.590863
    41  H    3.787252   4.141095   4.833776   4.460543   4.129257
    42  H    2.535605   2.126407   2.981689   2.723324   2.070273
    43  H    2.949102   2.081761   3.253460   3.245763   2.101706
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.659046   0.000000
     8  O    2.710534   2.181635   0.000000
     9  H    3.306634   5.307145   5.064136   0.000000
    10  H    2.733047   4.621513   3.840306   1.757840   0.000000
    11  H    3.109024   3.610541   4.291992   2.393643   3.033281
    12  H    3.216763   2.934923   3.384073   2.743531   2.386227
    13  H    2.110594   5.590462   4.470627   2.703011   2.444940
    14  H    2.103189   5.174991   4.728968   2.450543   3.051829
    15  H    2.089555   2.622902   3.108660   3.918326   3.883324
    16  H    3.883586   0.961458   3.010710   5.180960   4.814400
    17  C    5.951412   6.006219   4.109002   8.103782   6.432256
    18  C    6.839578   6.066658   4.555409   8.958784   7.307392
    19  O    4.744071   5.086798   3.046733   7.046292   5.435189
    20  O    6.756283   7.217185   5.233917   8.738764   7.037962
    21  H    6.391354   7.344091   5.248169   8.311133   6.643200
    22  N    6.444990   5.157176   3.959076   8.811665   7.296238
    23  C    7.739980   5.899093   5.129200   9.977212   8.490414
    24  H    6.501651   5.494408   4.215870   9.144354   7.679177
    25  C    8.827584   7.335316   6.322335  11.034126   9.446217
    26  H    7.985235   5.943904   5.412211  10.394190   9.005648
    27  H    7.802669   5.626970   5.110974   9.750258   8.286807
    28  C    8.265493   7.421333   5.999843  10.469958   8.811154
    29  H    9.522862   8.023141   7.061671  11.900566  10.341923
    30  H    9.468395   7.803123   6.906787  11.437312   9.829867
    31  H    8.367343   7.800819   6.273218  10.800023   9.171686
    32  H    8.915969   8.204467   6.725600  10.912862   9.203847
    33  H    6.983929   5.993508   4.633953   8.745092   7.069667
    34  Cu   4.621110   3.247226   2.005005   6.979927   5.595702
    35  Cl   5.080571   3.663959   3.110074   7.973382   6.904458
    36  O    5.324836   3.691928   2.837633   6.756306   5.252551
    37  O    2.765210   4.982473   2.992042   4.626498   3.143381
    38  H    5.918728   3.718633   3.422617   7.138550   5.749180
    39  H    4.934280   3.739679   2.782304   6.009673   4.463816
    40  H    3.297075   5.888261   3.896240   5.011927   3.660875
    41  H    3.357825   4.938980   2.795502   5.440352   3.875888
    42  H    1.039105   3.831412   2.296699   3.753351   2.691869
    43  H    1.013854   4.056630   3.154820   4.104697   3.710997
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751023   0.000000
    13  H    3.944904   4.177149   0.000000
    14  H    2.886154   3.828644   1.770041   0.000000
    15  H    2.278991   2.913164   3.892681   2.904100   0.000000
    16  H    3.160332   2.851292   5.760378   5.059091   2.374909
    17  C    8.137540   6.931067   6.835887   7.911413   7.100750
    18  C    8.692818   7.380925   7.978988   8.875893   7.638880
    19  O    7.038671   5.950242   5.714733   6.721690   5.939332
    20  O    9.063102   7.859641   7.314946   8.589247   8.126574
    21  H    8.837697   7.728936   6.718413   8.102558   7.949723
    22  N    8.170370   6.983992   7.913445   8.539161   6.894438
    23  C    9.162289   7.915227   9.289808   9.821593   7.945682
    24  H    8.484734   7.456657   7.992633   8.601586   6.985064
    25  C   10.446007   9.135879  10.188587  10.912336   9.268194
    26  H    9.374485   8.262764   9.680134  10.061981   7.985416
    27  H    8.882046   7.533443   9.356346   9.831153   7.884268
    28  C   10.188497   8.888377   9.387373  10.313829   9.042122
    29  H   11.233931  10.003911  10.938432  11.622886   9.908689
    30  H   10.878609   9.463856  10.781554  11.523499   9.878325
    31  H   10.535192   9.358484   9.470207  10.411902   9.212943
    32  H   10.807330   9.426945   9.867411  10.912409   9.812904
    33  H    8.524057   7.068233   8.060939   8.958983   7.733284
    34  Cu   6.182753   5.088192   6.273124   6.693383   4.918963
    35  Cl   6.770377   6.182045   7.000942   7.057475   4.902314
    36  O    6.199111   4.682809   6.649494   7.193393   5.667076
    37  O    5.287232   4.553816   2.957512   4.286757   4.639791
    38  H    6.376182   4.827934   7.319387   7.711563   5.973722
    39  H    5.689466   4.087422   6.048664   6.669661   5.441339
    40  H    5.940939   5.350140   2.979164   4.520547   5.307223
    41  H    5.860720   4.969032   3.886738   5.103358   5.022882
    42  H    3.859556   3.522832   2.266496   2.926051   2.923284
    43  H    3.742695   4.099204   2.544245   2.321467   2.223798
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.947972   0.000000
    18  C    7.027549   1.499469   0.000000
    19  O    5.996933   1.217990   2.366455   0.000000
    20  O    8.144097   1.303472   2.366799   2.228138   0.000000
    21  H    8.232683   1.877203   3.209986   2.333507   0.963464
    22  N    6.099996   2.422219   1.472797   2.684685   3.573273
    23  C    6.790910   3.674448   2.319557   4.128252   4.649954
    24  H    6.412673   2.628839   2.021299   2.812207   3.684727
    25  C    8.251677   3.802271   2.375989   4.633032   4.389624
    26  H    6.776917   4.456961   3.238256   4.759767   5.474483
    27  H    6.485459   4.118001   2.767604   4.500804   5.121398
    28  C    8.376666   2.634162   1.522438   3.681917   2.945241
    29  H    8.919144   4.562991   3.256797   5.373002   5.073346
    30  H    8.702586   4.417183   2.956836   5.302512   4.906235
    31  H    8.749754   2.824832   2.150911   3.801440   2.988430
    32  H    9.161818   3.063508   2.180598   4.238321   2.976118
    33  H    6.936772   2.068422   1.089929   2.815165   2.808057
    34  Cu   4.201797   3.010838   2.904312   2.402315   4.307355
    35  Cl   4.393519   4.549183   4.414138   3.917886   5.761992
    36  O    4.574710   3.411349   3.115610   3.133480   4.508968
    37  O    5.615395   3.914178   5.148229   2.868599   4.370324
    38  H    4.519282   4.266626   3.733902   4.063877   5.353245
    39  H    4.553210   3.669762   3.694064   3.261468   4.632963
    40  H    6.491237   4.284229   5.651402   3.352679   4.492020
    41  H    5.691207   2.960682   4.213817   1.915256   3.488480
    42  H    4.280348   4.995587   5.975717   3.798460   5.744687
    43  H    4.246342   6.233503   7.135362   5.017010   7.034293
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.275904   0.000000
    23  C    5.476602   1.485114   0.000000
    24  H    4.316758   1.014432   2.017390   0.000000
    25  C    5.321366   2.410675   1.547843   2.723360   0.000000
    26  H    6.256180   2.101912   1.081884   2.236283   2.218889
    27  H    5.933510   2.096958   1.083711   2.887718   2.192035
    28  C    3.888748   2.360092   2.460718   2.558310   1.542619
    29  H    5.984370   3.114103   2.192559   3.117559   1.083694
    30  H    5.860445   3.189414   2.172175   3.697014   1.084381
    31  H    3.833260   2.744480   3.030009   2.518627   2.186166
    32  H    3.922760   3.318035   3.342557   3.609746   2.204631
    33  H    3.607626   2.076654   2.593504   2.905008   2.708468
    34  Cu   4.670347   2.006905   3.133775   2.393407   4.360339
    35  Cl   6.072547   3.121557   3.912199   2.785638   5.196069
    36  O    4.928036   2.897094   3.576666   3.759421   4.599898
    37  O    3.843498   5.334498   6.760676   5.458762   7.448280
    38  H    5.831548   3.370042   3.689177   4.280233   4.794099
    39  H    4.898372   3.694099   4.489566   4.498632   5.411614
    40  H    3.795463   5.961276   7.414936   5.995207   7.975976
    41  H    3.058576   4.456799   5.896546   4.575686   6.519071
    42  H    5.360549   5.730015   7.088873   5.804449   8.067632
    43  H    6.656046   6.643884   7.953353   6.548231   9.040159
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758095   0.000000
    28  C    3.270758   3.133900   0.000000
    29  H    2.387865   2.967933   2.184045   0.000000
    30  H    2.896488   2.323063   2.176772   1.750480   0.000000
    31  H    3.583452   3.908062   1.087044   2.368266   3.015215
    32  H    4.220607   3.814844   1.082835   2.807186   2.379283
    33  H    3.637342   2.602097   2.148280   3.748654   2.905578
    34  Cu   3.456278   3.238605   4.225651   5.076451   4.991787
    35  Cl   3.581839   4.333818   5.309643   5.505527   6.044940
    36  O    4.264555   3.119234   4.499434   5.571142   4.807689
    37  O    7.304842   6.923957   6.513426   8.221454   8.035127
    38  H    4.299496   2.985422   4.967999   5.749633   4.859121
    39  H    5.204439   4.046207   5.134069   6.409760   5.585205
    40  H    7.968524   7.656276   6.911835   8.707728   8.588837
    41  H    6.471744   6.120247   5.558087   7.282415   7.126815
    42  H    7.429632   7.193957   7.397732   8.788408   8.704110
    43  H    8.093742   8.128352   8.482862   9.642250   9.768488
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.758847   0.000000
    33  H    3.040455   2.439017   0.000000
    34  Cu   4.559581   5.060354   3.119161   0.000000
    35  Cl   5.274202   6.335383   4.974941   2.257707   0.000000
    36  O    5.218198   5.002348   2.582412   2.049789   4.217123
    37  O    6.618551   6.936502   5.285102   4.098685   5.339725
    38  H    5.765577   5.456681   3.101572   2.640097   4.573420
    39  H    5.835119   5.527558   3.104029   2.642734   4.821197
    40  H    6.916727   7.270278   5.859979   4.902903   6.012502
    41  H    5.657791   5.999558   4.420511   3.436621   4.795115
    42  H    7.499890   7.998818   6.133144   4.039580   4.794066
    43  H    8.464678   9.198764   7.419394   4.895090   4.922675
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.476186   0.000000
    38  H    0.958826   5.345149   0.000000
    39  H    0.958527   4.006209   1.539927   0.000000
    40  H    5.336592   0.955886   6.230389   4.871776   0.000000
    41  H    3.914565   0.962363   4.838599   3.590019   1.536724
    42  H    4.709335   1.759834   5.417265   4.309261   2.388017
    43  H    5.925923   3.254025   6.536284   5.656580   3.633417
                   41         42         43
    41  H    0.000000
    42  H    2.320374   0.000000
    43  H    3.757867   1.642851   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 6.54D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.226755   -1.146608    0.195374
      2          6           0       -3.631343   -0.714989   -0.129909
      3          6           0       -4.497983   -0.376948    1.116207
      4          6           0       -4.855960    1.102940    0.948989
      5          6           0       -4.825768    1.321351   -0.549193
      6          7           0       -3.627467    0.520738   -0.964483
      7          8           0       -2.049312   -2.331161    0.698260
      8          8           0       -1.274674   -0.413310    0.004491
      9          1           0       -5.828814    1.334467    1.364841
     10          1           0       -4.118648    1.735123    1.434174
     11          1           0       -5.382140   -1.002317    1.101300
     12          1           0       -3.971437   -0.567419    2.043035
     13          1           0       -4.683425    2.345475   -0.865005
     14          1           0       -5.694046    0.903338   -1.043712
     15          1           0       -4.097253   -1.499856   -0.714002
     16          1           0       -2.847291   -2.861650    0.777072
     17          6           0        2.104695    1.916736   -0.181663
     18          6           0        3.066239    0.914883    0.384136
     19          8           0        0.968045    1.592310   -0.475389
     20          8           0        2.564783    3.132965   -0.271902
     21          1           0        1.883897    3.735479   -0.590706
     22          7           0        2.683641   -0.432659   -0.070707
     23          6           0        3.754689   -1.297809    0.486012
     24          1           0        2.799576   -0.454776   -1.078250
     25          6           0        5.029379   -0.419753    0.484902
     26          1           0        3.836172   -2.189698   -0.120922
     27          1           0        3.471934   -1.589186    1.490790
     28          6           0        4.557250    0.993823    0.086694
     29          1           0        5.773425   -0.796317   -0.207188
     30          1           0        5.473995   -0.411014    1.473902
     31          1           0        4.713981    1.178462   -0.973027
     32          1           0        5.051232    1.778921    0.645384
     33          1           0        2.907317    0.950751    1.461820
     34         29           0        0.703394   -0.738771    0.041466
     35         17           0        0.654408   -2.094579   -1.763147
     36          8           0        0.701487   -0.263415    2.035373
     37          8           0       -1.753675    2.498325   -0.490733
     38          1           0        0.798225   -0.976389    2.669137
     39          1           0        0.007714    0.309771    2.365392
     40          1           0       -1.866688    3.308193   -0.985770
     41          1           0       -0.813191    2.295269   -0.510742
     42          1           0       -2.783999    1.109755   -0.818332
     43          1           0       -3.647019    0.291801   -1.951957
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4672256      0.1601462      0.1376038
 Leave Link  202 at Fri Jul  8 08:46:16 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2533.6196327272 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3088
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.24D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     226
 GePol: Fraction of low-weight points (<1% of avg)   =       7.32%
 GePol: Cavity surface area                          =    402.963 Ang**2
 GePol: Cavity volume                                =    432.523 Ang**3
 Leave Link  301 at Fri Jul  8 08:46:16 2022, MaxMem=  1073741824 cpu:         2.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.45D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.15D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   540   540   541   544   544 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 08:46:17 2022, MaxMem=  1073741824 cpu:        13.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 08:46:18 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999864   -0.015608    0.000360    0.005406 Ang=  -1.89 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16082759817    
 Leave Link  401 at Fri Jul  8 08:46:23 2022, MaxMem=  1073741824 cpu:        78.2
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28607232.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3088.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.49D-15 for   2477   1536.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.77D-15 for   3088.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.11D-08 for   2490   2446.
 Iteration    2 A*A^-1 deviation from unit magnitude is 1.02D-14 for    184.
 Iteration    2 A*A^-1 deviation from orthogonality  is 1.04D-14 for   2578    768.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for   1566.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.93D-16 for   3026   2891.
 E= -3055.50110185059    
 DIIS: error= 1.83D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.50110185059     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 1.83D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-01 BMatP= 5.97D-01
 IDIUse=3 WtCom= 8.17D-01 WtEn= 1.83D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Recover alternate guess density for next cycle.
 RMSDP=6.50D-02 MaxDP=1.25D+01              OVMax= 0.00D+00

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  6.30D-02    CP:  1.19D+00
 E= -3053.53092782657     Delta-E=        1.970174024017 Rises=F Damp=F
 Switch densities from cycles 1 and 2 for lowest energy.
 DIIS: error= 5.95D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 1 EnMin= -3055.50110185059     IErMin= 1 ErrMin= 1.83D-02
 ErrMax= 5.95D-02  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.68D+01 BMatP= 5.97D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.967D+00 0.332D-01
 Coeff:      0.967D+00 0.332D-01
 Gap=     0.319 Goal=   None    Shift=    0.000
 Gap=     0.407 Goal=   None    Shift=    0.000
 RMSDP=1.15D-01 MaxDP=2.55D+01 DE= 1.97D+00 OVMax= 3.24D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  5.43D-03    CP:  1.06D+00 -2.69D-02
 E= -3055.56433583613     Delta-E=       -2.033408009561 Rises=F Damp=F
 DIIS: error= 4.51D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.56433583613     IErMin= 3 ErrMin= 4.51D-03
 ErrMax= 4.51D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.82D-02 BMatP= 5.97D-01
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.642D-03 0.502D-01 0.949D+00
 Coeff:      0.642D-03 0.502D-01 0.949D+00
 Gap=     0.334 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=7.49D-03 MaxDP=1.57D+00 DE=-2.03D+00 OVMax= 1.59D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.79D-03    CP:  9.95D-01  3.57D-02  8.46D-01
 E= -3055.57249774151     Delta-E=       -0.008161905374 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57249774151     IErMin= 4 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.56D-03 BMatP= 6.82D-02
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-01 0.444D-02 0.197D+00 0.809D+00
 Coeff:     -0.103D-01 0.444D-02 0.197D+00 0.809D+00
 Gap=     0.333 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.88D-04 MaxDP=1.60D-01 DE=-8.16D-03 OVMax= 4.76D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.91D-04    CP:  9.89D-01  3.48D-02  8.25D-01  9.79D-01
 E= -3055.57290694983     Delta-E=       -0.000409208325 Rises=F Damp=F
 DIIS: error= 3.94D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57290694983     IErMin= 5 ErrMin= 3.94D-04
 ErrMax= 3.94D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.98D-04 BMatP= 3.56D-03
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.472D-02-0.176D-02 0.427D-01 0.370D+00 0.594D+00
 Coeff:     -0.472D-02-0.176D-02 0.427D-01 0.370D+00 0.594D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.75D-04 MaxDP=2.91D-02 DE=-4.09D-04 OVMax= 2.90D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.20D-04    CP:  9.90D-01  3.55D-02  8.33D-01  9.82D-01  9.34D-01
 E= -3055.57310221114     Delta-E=       -0.000195261306 Rises=F Damp=F
 DIIS: error= 1.63D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57310221114     IErMin= 6 ErrMin= 1.63D-04
 ErrMax= 1.63D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.17D-04 BMatP= 9.98D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.148D-02-0.101D-02 0.102D-01 0.237D-01 0.199D+00 0.769D+00
 Coeff:     -0.148D-02-0.101D-02 0.102D-01 0.237D-01 0.199D+00 0.769D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.98D-04 MaxDP=9.00D-02 DE=-1.95D-04 OVMax= 2.08D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  8.00D-05    CP:  9.93D-01  3.26D-02  8.47D-01  9.41D-01  8.83D-01
                    CP:  1.39D+00
 E= -3055.57313933372     Delta-E=       -0.000037122580 Rises=F Damp=F
 DIIS: error= 1.51D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57313933372     IErMin= 7 ErrMin= 1.51D-04
 ErrMax= 1.51D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.54D-05 BMatP= 1.17D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.570D-04-0.182D-03-0.395D-03-0.547D-01-0.264D-01 0.295D+00
 Coeff-Com:  0.787D+00
 Coeff:     -0.570D-04-0.182D-03-0.395D-03-0.547D-01-0.264D-01 0.295D+00
 Coeff:      0.787D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.53D-05 MaxDP=2.13D-02 DE=-3.71D-05 OVMax= 2.19D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  4.01D-05    CP:  9.94D-01  3.20D-02  8.52D-01  9.29D-01  9.08D-01
                    CP:  1.68D+00  1.49D+00
 E= -3055.57315915206     Delta-E=       -0.000019818345 Rises=F Damp=F
 DIIS: error= 1.46D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57315915206     IErMin= 8 ErrMin= 1.46D-04
 ErrMax= 1.46D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.95D-06 BMatP= 2.54D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.205D-03 0.880D-04-0.169D-02-0.126D-01-0.367D-01-0.872D-01
 Coeff-Com:  0.160D+00 0.978D+00
 Coeff:      0.205D-03 0.880D-04-0.169D-02-0.126D-01-0.367D-01-0.872D-01
 Coeff:      0.160D+00 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.80D-05 MaxDP=1.80D-02 DE=-1.98D-05 OVMax= 2.47D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.82D-05    CP:  9.93D-01  3.20D-02  8.54D-01  9.24D-01  9.27D-01
                    CP:  1.90D+00  1.80D+00  1.68D+00
 E= -3055.57317553111     Delta-E=       -0.000016379051 Rises=F Damp=F
 DIIS: error= 1.33D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57317553111     IErMin= 9 ErrMin= 1.33D-04
 ErrMax= 1.33D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 7.29D-06 BMatP= 9.95D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.905D-04 0.894D-04 0.972D-03 0.215D-01 0.658D-02-0.163D+00
 Coeff-Com: -0.374D+00 0.742D-01 0.143D+01
 Coeff:      0.905D-04 0.894D-04 0.972D-03 0.215D-01 0.658D-02-0.163D+00
 Coeff:     -0.374D+00 0.742D-01 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.25D-05 MaxDP=1.41D-02 DE=-1.64D-05 OVMax= 4.05D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  9.93D-01  3.18D-02  8.57D-01  9.16D-01  9.44D-01
                    CP:  2.11D+00  2.15D+00  2.47D+00  2.04D+00
 E= -3055.57319738950     Delta-E=       -0.000021858386 Rises=F Damp=F
 DIIS: error= 1.11D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57319738950     IErMin=10 ErrMin= 1.11D-04
 ErrMax= 1.11D-04  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.79D-06 BMatP= 7.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-03-0.802D-04 0.225D-02 0.163D-01 0.402D-01 0.563D-01
 Coeff-Com: -0.280D+00-0.114D+01 0.470D+00 0.184D+01
 Coeff:     -0.158D-03-0.802D-04 0.225D-02 0.163D-01 0.402D-01 0.563D-01
 Coeff:     -0.280D+00-0.114D+01 0.470D+00 0.184D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.83D-05 MaxDP=1.84D-02 DE=-2.19D-05 OVMax= 7.52D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.76D-05    CP:  9.93D-01  3.17D-02  8.60D-01  9.07D-01  9.62D-01
                    CP:  2.36D+00  2.53D+00  3.00D+00  3.00D+00  2.52D+00
 E= -3055.57322505753     Delta-E=       -0.000027668026 Rises=F Damp=F
 DIIS: error= 6.57D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57322505753     IErMin=11 ErrMin= 6.57D-05
 ErrMax= 6.57D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.27D-06 BMatP= 4.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.130D-03-0.905D-04-0.114D-02-0.334D-02 0.161D-01 0.137D+00
 Coeff-Com:  0.118D+00-0.530D+00-0.681D+00 0.755D+00 0.119D+01
 Coeff:     -0.130D-03-0.905D-04-0.114D-02-0.334D-02 0.161D-01 0.137D+00
 Coeff:      0.118D+00-0.530D+00-0.681D+00 0.755D+00 0.119D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.26D-05 MaxDP=7.53D-03 DE=-2.77D-05 OVMax= 5.32D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.96D-05    CP:  9.93D-01  3.18D-02  8.60D-01  9.10D-01  9.65D-01
                    CP:  2.38D+00  2.51D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.72D+00
 E= -3055.57323541008     Delta-E=       -0.000010352554 Rises=F Damp=F
 DIIS: error= 3.03D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57323541008     IErMin=12 ErrMin= 3.03D-05
 ErrMax= 3.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-06 BMatP= 2.27D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.225D-05 0.169D-07-0.304D-02-0.632D-02-0.759D-02 0.496D-01
 Coeff-Com:  0.197D+00 0.277D+00-0.565D+00-0.509D+00 0.561D+00 0.101D+01
 Coeff:      0.225D-05 0.169D-07-0.304D-02-0.632D-02-0.759D-02 0.496D-01
 Coeff:      0.197D+00 0.277D+00-0.565D+00-0.509D+00 0.561D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.10D-05 MaxDP=1.12D-02 DE=-1.04D-05 OVMax= 2.81D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.36D-05    CP:  9.93D-01  3.19D-02  8.58D-01  9.17D-01  9.57D-01
                    CP:  2.29D+00  2.33D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.76D+00  2.10D+00
 E= -3055.57323780654     Delta-E=       -0.000002396464 Rises=F Damp=F
 DIIS: error= 1.03D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57323780654     IErMin=13 ErrMin= 1.03D-05
 ErrMax= 1.03D-05  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-07 BMatP= 1.06D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.328D-04 0.159D-04-0.158D-02-0.632D-03-0.427D-02-0.520D-02
 Coeff-Com:  0.531D-01 0.198D+00-0.588D-01-0.350D+00-0.620D-01 0.362D+00
 Coeff-Com:  0.868D+00
 Coeff:      0.328D-04 0.159D-04-0.158D-02-0.632D-03-0.427D-02-0.520D-02
 Coeff:      0.531D-01 0.198D+00-0.588D-01-0.350D+00-0.620D-01 0.362D+00
 Coeff:      0.868D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.31D-05 MaxDP=6.48D-03 DE=-2.40D-06 OVMax= 7.77D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.08D-06    CP:  9.93D-01  3.20D-02  8.57D-01  9.21D-01  9.53D-01
                    CP:  2.24D+00  2.22D+00  2.97D+00  3.00D+00  3.00D+00
                    CP:  1.66D+00  2.55D+00  1.65D+00
 E= -3055.57323805248     Delta-E=       -0.000000245942 Rises=F Damp=F
 DIIS: error= 4.31D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57323805248     IErMin=14 ErrMin= 4.31D-06
 ErrMax= 4.31D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.84D-08 BMatP= 2.36D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.175D-04 0.554D-05-0.120D-03 0.970D-03 0.450D-03-0.899D-02
 Coeff-Com: -0.205D-01-0.683D-02 0.925D-01-0.354D-02-0.123D+00-0.801D-01
 Coeff-Com:  0.311D+00 0.839D+00
 Coeff:      0.175D-04 0.554D-05-0.120D-03 0.970D-03 0.450D-03-0.899D-02
 Coeff:     -0.205D-01-0.683D-02 0.925D-01-0.354D-02-0.123D+00-0.801D-01
 Coeff:      0.311D+00 0.839D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.09D-06 MaxDP=2.94D-03 DE=-2.46D-07 OVMax= 2.02D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.39D-06    CP:  9.93D-01  3.20D-02  8.57D-01  9.23D-01  9.52D-01
                    CP:  2.22D+00  2.18D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  2.64D+00  1.78D+00  1.27D+00
 E= -3055.57323809011     Delta-E=       -0.000000037621 Rises=F Damp=F
 DIIS: error= 3.32D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57323809011     IErMin=15 ErrMin= 3.32D-06
 ErrMax= 3.32D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.05D-08 BMatP= 3.84D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.319D-05-0.181D-05 0.353D-03 0.179D-03 0.815D-03-0.190D-03
 Coeff-Com: -0.144D-01-0.462D-01 0.255D-01 0.790D-01-0.126D-02-0.939D-01
 Coeff-Com: -0.155D+00 0.134D+00 0.107D+01
 Coeff:     -0.319D-05-0.181D-05 0.353D-03 0.179D-03 0.815D-03-0.190D-03
 Coeff:     -0.144D-01-0.462D-01 0.255D-01 0.790D-01-0.126D-02-0.939D-01
 Coeff:     -0.155D+00 0.134D+00 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.75D-06 MaxDP=1.06D-03 DE=-3.76D-08 OVMax= 8.14D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.62D-07    CP:  9.93D-01  3.20D-02  8.57D-01  9.23D-01  9.51D-01
                    CP:  2.21D+00  2.17D+00  2.82D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  2.66D+00  1.84D+00  1.46D+00  1.57D+00
 E= -3055.57323810893     Delta-E=       -0.000000018824 Rises=F Damp=F
 DIIS: error= 2.71D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57323810893     IErMin=16 ErrMin= 2.71D-06
 ErrMax= 2.71D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.13D-09 BMatP= 1.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.315D-05-0.224D-06 0.569D-04-0.290D-03-0.340D-03 0.137D-02
 Coeff-Com:  0.455D-02 0.550D-02-0.204D-01-0.328D-02 0.246D-01 0.205D-01
 Coeff-Com: -0.550D-01-0.182D+00-0.206D-01 0.123D+01
 Coeff:     -0.315D-05-0.224D-06 0.569D-04-0.290D-03-0.340D-03 0.137D-02
 Coeff:      0.455D-02 0.550D-02-0.204D-01-0.328D-02 0.246D-01 0.205D-01
 Coeff:     -0.550D-01-0.182D+00-0.206D-01 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.52D-06 MaxDP=6.63D-04 DE=-1.88D-08 OVMax= 8.88D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  4.49D-07    CP:  9.93D-01  3.20D-02  8.57D-01  9.23D-01  9.50D-01
                    CP:  2.21D+00  2.16D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  1.69D+00  2.66D+00  1.86D+00  1.55D+00  1.74D+00
                    CP:  1.67D+00
 E= -3055.57323812306     Delta-E=       -0.000000014128 Rises=F Damp=F
 DIIS: error= 2.27D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57323812306     IErMin=17 ErrMin= 2.27D-06
 ErrMax= 2.27D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.22D-09 BMatP= 6.13D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.562D-06 0.403D-06-0.330D-03-0.149D-04-0.595D-03-0.129D-03
 Coeff-Com:  0.133D-01 0.469D-01-0.251D-01-0.759D-01 0.242D-03 0.895D-01
 Coeff-Com:  0.140D+00-0.179D+00-0.109D+01 0.328D+00 0.175D+01
 Coeff:      0.562D-06 0.403D-06-0.330D-03-0.149D-04-0.595D-03-0.129D-03
 Coeff:      0.133D-01 0.469D-01-0.251D-01-0.759D-01 0.242D-03 0.895D-01
 Coeff:      0.140D+00-0.179D+00-0.109D+01 0.328D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.62D-06 MaxDP=6.40D-04 DE=-1.41D-08 OVMax= 1.80D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.19D-07    CP:  9.93D-01  3.20D-02  8.57D-01  9.23D-01  9.49D-01
                    CP:  2.21D+00  2.16D+00  2.80D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.66D+00  1.87D+00  1.66D+00  1.97D+00
                    CP:  3.00D+00  2.80D+00
 E= -3055.57323814306     Delta-E=       -0.000000020003 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57323814306     IErMin=18 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.64D-09 BMatP= 4.22D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.248D-05 0.108D-05-0.132D-03 0.716D-04 0.480D-04-0.271D-03
 Coeff-Com:  0.119D-02 0.525D-02 0.381D-02-0.143D-01-0.109D-01 0.124D-01
 Coeff-Com:  0.638D-01 0.776D-01-0.207D+00-0.799D+00 0.309D+00 0.156D+01
 Coeff:      0.248D-05 0.108D-05-0.132D-03 0.716D-04 0.480D-04-0.271D-03
 Coeff:      0.119D-02 0.525D-02 0.381D-02-0.143D-01-0.109D-01 0.124D-01
 Coeff:      0.638D-01 0.776D-01-0.207D+00-0.799D+00 0.309D+00 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.93D-06 MaxDP=3.03D-04 DE=-2.00D-08 OVMax= 1.80D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.24D-06    CP:  9.93D-01  3.19D-02  8.57D-01  9.23D-01  9.49D-01
                    CP:  2.21D+00  2.17D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.65D+00  1.87D+00  1.74D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.08D+00
 E= -3055.57323815283     Delta-E=       -0.000000009772 Rises=F Damp=F
 DIIS: error= 4.12D-07 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57323815283     IErMin=19 ErrMin= 4.12D-07
 ErrMax= 4.12D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 3.28D-10 BMatP= 1.64D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.291D-06-0.178D-06 0.712D-04 0.321D-04 0.223D-03-0.135D-03
 Coeff-Com: -0.407D-02-0.133D-01 0.898D-02 0.203D-01-0.273D-02-0.246D-01
 Coeff-Com: -0.287D-01 0.714D-01 0.289D+00-0.297D+00-0.449D+00 0.371D+00
 Coeff-Com:  0.106D+01
 Coeff:      0.291D-06-0.178D-06 0.712D-04 0.321D-04 0.223D-03-0.135D-03
 Coeff:     -0.407D-02-0.133D-01 0.898D-02 0.203D-01-0.273D-02-0.246D-01
 Coeff:     -0.287D-01 0.714D-01 0.289D+00-0.297D+00-0.449D+00 0.371D+00
 Coeff:      0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-06 MaxDP=2.73D-04 DE=-9.77D-09 OVMax= 6.24D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.86D-07    CP:  9.93D-01  3.19D-02  8.57D-01  9.23D-01  9.49D-01
                    CP:  2.21D+00  2.17D+00  2.81D+00  3.00D+00  3.00D+00
                    CP:  1.68D+00  2.64D+00  1.87D+00  1.75D+00  1.98D+00
                    CP:  3.00D+00  3.00D+00  2.56D+00  1.33D+00
 E= -3055.57323815389     Delta-E=       -0.000000001057 Rises=F Damp=F
 DIIS: error= 1.03D-07 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57323815389     IErMin=20 ErrMin= 1.03D-07
 ErrMax= 1.03D-07  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.90D-11 BMatP= 3.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.345D-06-0.115D-06 0.531D-04-0.226D-04 0.319D-04 0.509D-04
 Coeff-Com: -0.136D-02-0.492D-02 0.154D-02 0.910D-02 0.146D-02-0.995D-02
 Coeff-Com: -0.218D-01 0.402D-02 0.130D+00 0.838D-01-0.202D+00-0.223D+00
 Coeff-Com:  0.316D+00 0.917D+00
 Coeff:     -0.345D-06-0.115D-06 0.531D-04-0.226D-04 0.319D-04 0.509D-04
 Coeff:     -0.136D-02-0.492D-02 0.154D-02 0.910D-02 0.146D-02-0.995D-02
 Coeff:     -0.218D-01 0.402D-02 0.130D+00 0.838D-01-0.202D+00-0.223D+00
 Coeff:      0.316D+00 0.917D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.45D-07 MaxDP=7.49D-05 DE=-1.06D-09 OVMax= 1.57D-05

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57323815385     Delta-E=        0.000000000039 Rises=F Damp=F
 DIIS: error= 3.85D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57323815389     IErMin=20 ErrMin= 3.85D-08
 ErrMax= 3.85D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.36D-11 BMatP= 6.90D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.158D-06-0.576D-05 0.502D-05-0.325D-04-0.143D-05 0.540D-03
 Coeff-Com:  0.210D-02-0.142D-02-0.263D-02 0.433D-03 0.289D-02 0.208D-02
 Coeff-Com: -0.149D-01-0.392D-01 0.866D-01 0.589D-01-0.127D+00-0.181D+00
 Coeff-Com:  0.189D+00 0.102D+01
 Coeff:     -0.158D-06-0.576D-05 0.502D-05-0.325D-04-0.143D-05 0.540D-03
 Coeff:      0.210D-02-0.142D-02-0.263D-02 0.433D-03 0.289D-02 0.208D-02
 Coeff:     -0.149D-01-0.392D-01 0.866D-01 0.589D-01-0.127D+00-0.181D+00
 Coeff:      0.189D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.86D-07 MaxDP=5.95D-05 DE= 3.91D-11 OVMax= 4.27D-06

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.74D-07    CP:  1.00D+00
 E= -3055.57323815397     Delta-E=       -0.000000000119 Rises=F Damp=F
 DIIS: error= 3.13D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57323815397     IErMin=20 ErrMin= 3.13D-08
 ErrMax= 3.13D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.24D-12 BMatP= 1.36D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.990D-05 0.305D-05-0.105D-04 0.747D-05 0.366D-03 0.123D-02
 Coeff-Com: -0.644D-03-0.205D-02 0.338D-05 0.237D-02 0.380D-02-0.492D-02
 Coeff-Com: -0.306D-01 0.131D-01 0.460D-01-0.451D-02-0.954D-01-0.801D-01
 Coeff-Com:  0.288D+00 0.863D+00
 Coeff:     -0.990D-05 0.305D-05-0.105D-04 0.747D-05 0.366D-03 0.123D-02
 Coeff:     -0.644D-03-0.205D-02 0.338D-05 0.237D-02 0.380D-02-0.492D-02
 Coeff:     -0.306D-01 0.131D-01 0.460D-01-0.451D-02-0.954D-01-0.801D-01
 Coeff:      0.288D+00 0.863D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.76D-08 MaxDP=2.82D-05 DE=-1.19D-10 OVMax= 6.82D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.60D-08    CP:  1.00D+00  1.23D+00
 E= -3055.57323815389     Delta-E=        0.000000000078 Rises=F Damp=F
 DIIS: error= 2.72D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57323815397     IErMin=20 ErrMin= 2.72D-08
 ErrMax= 2.72D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 6.20D-13 BMatP= 2.24D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.199D-05 0.522D-05 0.481D-05-0.484D-04-0.287D-03 0.166D-03
 Coeff-Com:  0.271D-03-0.186D-04-0.204D-03-0.607D-06 0.219D-02 0.399D-02
 Coeff-Com: -0.156D-01-0.565D-02 0.246D-01 0.246D-01-0.531D-01-0.167D+00
 Coeff-Com:  0.148D+00 0.104D+01
 Coeff:     -0.199D-05 0.522D-05 0.481D-05-0.484D-04-0.287D-03 0.166D-03
 Coeff:      0.271D-03-0.186D-04-0.204D-03-0.607D-06 0.219D-02 0.399D-02
 Coeff:     -0.156D-01-0.565D-02 0.246D-01 0.246D-01-0.531D-01-0.167D+00
 Coeff:      0.148D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.82D-08 MaxDP=1.40D-05 DE= 7.82D-11 OVMax= 4.39D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  9.07D-09    CP:  1.00D+00  1.32D+00  1.62D+00
 E= -3055.57323815386     Delta-E=        0.000000000034 Rises=F Damp=F
 DIIS: error= 2.44D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57323815397     IErMin=20 ErrMin= 2.44D-08
 ErrMax= 2.44D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.58D-13 BMatP= 6.20D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.453D-06-0.993D-05-0.234D-04-0.206D-04 0.719D-04 0.280D-04
 Coeff-Com: -0.853D-04-0.713D-04 0.160D-03 0.933D-03 0.165D-02-0.596D-02
 Coeff-Com: -0.276D-02 0.752D-02 0.136D-01-0.298D-02-0.683D-01-0.133D+00
 Coeff-Com:  0.144D+00 0.105D+01
 Coeff:     -0.453D-06-0.993D-05-0.234D-04-0.206D-04 0.719D-04 0.280D-04
 Coeff:     -0.853D-04-0.713D-04 0.160D-03 0.933D-03 0.165D-02-0.596D-02
 Coeff:     -0.276D-02 0.752D-02 0.136D-01-0.298D-02-0.683D-01-0.133D+00
 Coeff:      0.144D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.43D-08 MaxDP=4.51D-06 DE= 3.37D-11 OVMax= 4.72D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  3.75D-09    CP:  1.00D+00  1.37D+00  1.82D+00  1.60D+00
 E= -3055.57323815385     Delta-E=        0.000000000004 Rises=F Damp=F
 DIIS: error= 2.07D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57323815397     IErMin=20 ErrMin= 2.07D-08
 ErrMax= 2.07D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.52D-13 BMatP= 2.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.365D-05 0.103D-04 0.554D-04-0.415D-04-0.431D-04-0.842D-05
 Coeff-Com:  0.288D-04 0.298D-04-0.415D-03-0.913D-03 0.302D-02 0.171D-02
 Coeff-Com: -0.560D-02-0.574D-02 0.146D-01 0.457D-01-0.678D-01-0.368D+00
 Coeff-Com:  0.133D+00 0.125D+01
 Coeff:      0.365D-05 0.103D-04 0.554D-04-0.415D-04-0.431D-04-0.842D-05
 Coeff:      0.288D-04 0.298D-04-0.415D-03-0.913D-03 0.302D-02 0.171D-02
 Coeff:     -0.560D-02-0.574D-02 0.146D-01 0.457D-01-0.678D-01-0.368D+00
 Coeff:      0.133D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.79D-08 MaxDP=6.06D-06 DE= 3.64D-12 OVMax= 5.90D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  4.39D-09    CP:  1.00D+00  1.39D+00  2.09D+00  2.05D+00  1.94D+00
 E= -3055.57323815396     Delta-E=       -0.000000000104 Rises=F Damp=F
 DIIS: error= 1.68D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57323815397     IErMin=20 ErrMin= 1.68D-08
 ErrMax= 1.68D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 9.61D-14 BMatP= 1.52D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.898D-05 0.408D-04-0.344D-04-0.215D-04 0.351D-04 0.881D-06
 Coeff-Com: -0.229D-03-0.770D-03-0.749D-03 0.566D-02 0.147D-02-0.840D-02
 Coeff-Com: -0.942D-02 0.115D-01 0.592D-01 0.394D-01-0.242D+00-0.562D+00
 Coeff-Com:  0.462D+00 0.125D+01
 Coeff:      0.898D-05 0.408D-04-0.344D-04-0.215D-04 0.351D-04 0.881D-06
 Coeff:     -0.229D-03-0.770D-03-0.749D-03 0.566D-02 0.147D-02-0.840D-02
 Coeff:     -0.942D-02 0.115D-01 0.592D-01 0.394D-01-0.242D+00-0.562D+00
 Coeff:      0.462D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.04D-08 MaxDP=6.96D-06 DE=-1.04D-10 OVMax= 7.03D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.51D-09    CP:  1.00D+00  1.42D+00  2.36D+00  2.61D+00  3.00D+00
                    CP:  2.49D+00
 E= -3055.57323815395     Delta-E=        0.000000000009 Rises=F Damp=F
 DIIS: error= 1.19D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=15 EnMin= -3055.57323815397     IErMin=20 ErrMin= 1.19D-08
 ErrMax= 1.19D-08  0.00D+00 EMaxC= 1.00D+00 BMatC= 4.51D-14 BMatP= 9.61D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-9.83D-15
 Inversion failed.  Reducing to 19 matrices.
 Coeff-Com:  0.456D-05-0.294D-04 0.634D-05 0.549D-04 0.944D-04 0.210D-03
 Coeff-Com:  0.164D-03-0.203D-02-0.813D-03 0.366D-02 0.485D-02-0.802D-02
 Coeff-Com: -0.350D-01 0.190D-01 0.239D+00 0.938D-01-0.796D+00-0.354D+00
 Coeff-Com:  0.184D+01
 Coeff:      0.456D-05-0.294D-04 0.634D-05 0.549D-04 0.944D-04 0.210D-03
 Coeff:      0.164D-03-0.203D-02-0.813D-03 0.366D-02 0.485D-02-0.802D-02
 Coeff:     -0.350D-01 0.190D-01 0.239D+00 0.938D-01-0.796D+00-0.354D+00
 Coeff:      0.184D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=4.81D-06 DE= 9.09D-12 OVMax= 7.36D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  7.31D-09    CP:  1.00D+00  1.45D+00  2.56D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.20D+00
 E= -3055.57323815395     Delta-E=        0.000000000000 Rises=F Damp=F
 DIIS: error= 7.10D-09 at cycle  28 NSaved=  20.
 NSaved=20 IEnMin=14 EnMin= -3055.57323815397     IErMin=20 ErrMin= 7.10D-09
 ErrMax= 7.10D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.34D-14 BMatP= 4.51D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-5.25D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-5.30D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.57D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.59D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-5.63D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.289D-03 0.291D-03-0.244D-02 0.427D-03 0.318D-02 0.400D-03
 Coeff-Com: -0.721D-02-0.551D-02 0.166D-01 0.705D-01 0.395D-01-0.239D+00
 Coeff-Com: -0.230D+00 0.254D+00 0.110D+01
 Coeff:      0.289D-03 0.291D-03-0.244D-02 0.427D-03 0.318D-02 0.400D-03
 Coeff:     -0.721D-02-0.551D-02 0.166D-01 0.705D-01 0.395D-01-0.239D+00
 Coeff:     -0.230D+00 0.254D+00 0.110D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.27D-08 MaxDP=4.25D-06 DE= 0.00D+00 OVMax= 3.56D-07

 Cycle  29  Pass 1  IDiag  1:
 RMSU=  2.51D-09    CP:  1.00D+00  1.47D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.54D+00  1.66D+00
 E= -3055.57323815390     Delta-E=        0.000000000049 Rises=F Damp=F
 DIIS: error= 4.46D-09 at cycle  29 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3055.57323815397     IErMin=16 ErrMin= 4.46D-09
 ErrMax= 4.46D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-14 BMatP= 2.34D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.82D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.163D-03-0.296D-04 0.868D-03-0.784D-03-0.108D-02 0.109D-02
 Coeff-Com:  0.717D-02-0.210D-01-0.523D-01 0.126D+00 0.209D+00-0.150D+00
 Coeff-Com: -0.894D+00 0.522D+00 0.125D+01
 Coeff:     -0.163D-03-0.296D-04 0.868D-03-0.784D-03-0.108D-02 0.109D-02
 Coeff:      0.717D-02-0.210D-01-0.523D-01 0.126D+00 0.209D+00-0.150D+00
 Coeff:     -0.894D+00 0.522D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.39D-08 MaxDP=4.62D-06 DE= 4.91D-11 OVMax= 4.47D-07

 Cycle  30  Pass 1  IDiag  1:
 RMSU=  1.31D-09    CP:  1.00D+00  1.48D+00  2.93D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  3.00D+00  2.46D+00  2.00D+00
 E= -3055.57323815386     Delta-E=        0.000000000042 Rises=F Damp=F
 DIIS: error= 1.50D-09 at cycle  30 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -3055.57323815397     IErMin=16 ErrMin= 1.50D-09
 ErrMax= 1.50D-09  0.00D+00 EMaxC= 1.00D+00 BMatC= 2.01D-15 BMatP= 1.08D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.39D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.584D-04 0.373D-04-0.236D-03 0.328D-04 0.965D-03 0.896D-03
 Coeff-Com: -0.912D-02-0.247D-01 0.378D-01 0.109D+00-0.223D-01-0.347D+00
 Coeff-Com:  0.448D-01 0.337D+00 0.872D+00
 Coeff:      0.584D-04 0.373D-04-0.236D-03 0.328D-04 0.965D-03 0.896D-03
 Coeff:     -0.912D-02-0.247D-01 0.378D-01 0.109D+00-0.223D-01-0.347D+00
 Coeff:      0.448D-01 0.337D+00 0.872D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.27D-09 MaxDP=7.23D-07 DE= 4.18D-11 OVMax= 9.35D-08

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -3055.57323815     A.U. after   30 cycles
            NFock= 30  Conv=0.23D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044814727354D+03 PE=-1.226628251909D+04 EE= 3.632274920853D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 08:56:30 2022, MaxMem=  1073741824 cpu:      9656.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.12601481D+03


 **** Warning!!: The largest beta MO coefficient is  0.12699858D+03

 Leave Link  801 at Fri Jul  8 08:56:30 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 08:56:31 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 08:56:32 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 09:08:37 2022, MaxMem=  1073741824 cpu:     11543.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.21D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.03D+01 3.79D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.87D-01 1.41D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 3.90D-03 4.48D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.62D-05 6.22D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.10D-07 4.77D-05.
    105 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.44D-09 3.91D-06.
     38 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.34D-11 4.25D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.01D-13 2.48D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.97D-15 1.04D-08.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 6.71D-16 1.45D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.42D-14
 Solved reduced A of dimension   927 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.48 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 10:11:51 2022, MaxMem=  1073741824 cpu:     60537.7
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Fri Jul  8 10:12:09 2022, MaxMem=  1073741824 cpu:       292.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 10:12:10 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 10:20:31 2022, MaxMem=  1073741824 cpu:      8014.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.25562360D+00 2.19019125D+00 2.41626026D+00
 Polarizability= 2.37987232D+02 4.82635164D+00 2.22927997D+02
                 2.68783837D+00 9.48823592D-01 1.94531038D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000474083   -0.001194299    0.000988293
      2        6           0.000433752    0.000120108    0.000316538
      3        6          -0.000311857    0.000583055    0.000364358
      4        6           0.000221438   -0.000015130   -0.000372940
      5        6           0.000184123   -0.000170844   -0.000077327
      6        7           0.000148337   -0.000159075    0.001366196
      7        8          -0.000083150    0.000296557   -0.000407283
      8        8           0.000314623    0.000173580   -0.000473844
      9        1          -0.000023593    0.000019100   -0.000050427
     10        1           0.000004701   -0.000021014    0.000167025
     11        1          -0.000199736    0.000257705    0.000159819
     12        1          -0.000447711    0.000059622   -0.000281142
     13        1          -0.000058278    0.000120604   -0.000208425
     14        1          -0.000202409   -0.000153742    0.000061355
     15        1          -0.000136893   -0.000490725    0.000005702
     16        1          -0.000283454   -0.000016633   -0.000140894
     17        6           0.000013472   -0.000235364    0.000076913
     18        6          -0.000018059    0.000036870    0.000295427
     19        8          -0.000220442   -0.000224114   -0.000098594
     20        8           0.000018179    0.000017589    0.000013059
     21        1          -0.000057032    0.000119565    0.000000509
     22        7           0.000249708   -0.000158764    0.000278414
     23        6          -0.000130865   -0.000081192    0.000239046
     24        1          -0.000152037    0.000096250   -0.000087445
     25        6           0.000168899    0.000006770   -0.000114533
     26        1          -0.000002858   -0.000050595   -0.000186249
     27        1          -0.000034437    0.000204945    0.000080152
     28        6           0.000076722    0.000161439   -0.000115699
     29        1           0.000163971   -0.000015478    0.000216411
     30        1          -0.000232933   -0.000146508    0.000018449
     31        1          -0.000179176    0.000182016   -0.000355936
     32        1           0.000115665    0.000028463   -0.000181037
     33        1           0.000017803   -0.000053729    0.000047733
     34       29          -0.000212728   -0.000426739    0.000080679
     35       17           0.000053096   -0.000076330   -0.000091910
     36        8           0.000072612    0.000592049    0.000075259
     37        8           0.000077106    0.000207980    0.000946067
     38        1          -0.000108789   -0.000061447   -0.000068836
     39        1           0.000179491   -0.000040016   -0.000019521
     40        1           0.000177700    0.000089145   -0.000182321
     41        1           0.000050821   -0.000025351    0.000302253
     42        1          -0.000415122   -0.000144213   -0.002779052
     43        1           0.000295259    0.000587890    0.000193756
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002779052 RMS     0.000378895
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 10:20:31 2022, MaxMem=  1073741824 cpu:         8.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001423297 RMS     0.000292729
 Search for a local minimum.
 Step number  12 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .29273D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.64D-04 DEPred=-8.21D-04 R= 3.21D-01
 Trust test= 3.21D-01 RLast= 6.05D-01 DXMaxT set to 1.78D-01
 ITU=  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---    0.00032   0.00036   0.00064   0.00071   0.00126
     Eigenvalues ---    0.00266   0.00314   0.00351   0.00378   0.00468
     Eigenvalues ---    0.00691   0.00755   0.00843   0.01207   0.01265
     Eigenvalues ---    0.01358   0.01381   0.01624   0.01831   0.01922
     Eigenvalues ---    0.01928   0.02131   0.02272   0.02492   0.02739
     Eigenvalues ---    0.03243   0.03518   0.03778   0.04018   0.04121
     Eigenvalues ---    0.04129   0.04178   0.04264   0.04320   0.04364
     Eigenvalues ---    0.04392   0.04452   0.04481   0.04545   0.04619
     Eigenvalues ---    0.04833   0.05088   0.05239   0.05270   0.05328
     Eigenvalues ---    0.05501   0.05523   0.05833   0.06110   0.06152
     Eigenvalues ---    0.06471   0.06565   0.06666   0.06748   0.06830
     Eigenvalues ---    0.07003   0.07120   0.07268   0.07478   0.08071
     Eigenvalues ---    0.08188   0.09186   0.09628   0.09774   0.10266
     Eigenvalues ---    0.10337   0.10441   0.10525   0.11172   0.12587
     Eigenvalues ---    0.12687   0.14281   0.15640   0.16714   0.17865
     Eigenvalues ---    0.19862   0.21476   0.22350   0.23257   0.23708
     Eigenvalues ---    0.24303   0.25033   0.25491   0.25813   0.26195
     Eigenvalues ---    0.26725   0.28433   0.28724   0.30118   0.30937
     Eigenvalues ---    0.32091   0.32492   0.34123   0.35436   0.35719
     Eigenvalues ---    0.35970   0.36003   0.36049   0.36422   0.36473
     Eigenvalues ---    0.36670   0.36756   0.36918   0.37006   0.37014
     Eigenvalues ---    0.37133   0.37328   0.37694   0.39948   0.45205
     Eigenvalues ---    0.45690   0.46606   0.53129   0.54101   0.54398
     Eigenvalues ---    0.55297   0.55500   0.56564   0.56906   0.57786
     Eigenvalues ---    0.87148   0.89755   1.55033
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11
 RFO step:  Lambda=-8.76345759D-05.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC=  2.64D-04 SmlDif=  1.00D-05
 RMS Error=  0.2116249959D-02 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.57837    0.42163
 Iteration  1 RMS(Cart)=  0.08619975 RMS(Int)=  0.01871989
 Iteration  2 RMS(Cart)=  0.02584161 RMS(Int)=  0.00101526
 Iteration  3 RMS(Cart)=  0.00197174 RMS(Int)=  0.00019927
 Iteration  4 RMS(Cart)=  0.00000566 RMS(Int)=  0.00019925
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00019925
 ITry= 1 IFail=0 DXMaxC= 6.78D-01 DCOld= 1.00D+10 DXMaxT= 1.78D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84401   0.00003  -0.00075  -0.00009  -0.00084   2.84316
    R2        2.45486   0.00011   0.00011  -0.00149  -0.00138   2.45348
    R3        2.29943  -0.00022  -0.00010   0.00134   0.00124   2.30068
    R4        2.93860  -0.00014   0.00081   0.00086   0.00168   2.94027
    R5        2.81788   0.00049  -0.00108  -0.00168  -0.00275   2.81513
    R6        2.04776   0.00034   0.00019  -0.00010   0.00008   2.04785
    R7        2.89454  -0.00046   0.00059   0.00029   0.00087   2.89540
    R8        2.04671  -0.00033  -0.00043  -0.00053  -0.00097   2.04574
    R9        2.04627   0.00046   0.00046   0.00082   0.00128   2.04755
   R10        2.86165  -0.00011   0.00036  -0.00025   0.00010   2.86175
   R11        2.04666   0.00000   0.00000  -0.00012  -0.00012   2.04654
   R12        2.05163  -0.00007  -0.00035   0.00012  -0.00023   2.05140
   R13        2.83419   0.00001   0.00046  -0.00239  -0.00192   2.83227
   R14        2.04303   0.00003  -0.00012   0.00002  -0.00010   2.04293
   R15        2.04684  -0.00007  -0.00008   0.00000  -0.00009   2.04675
   R16        1.96362   0.00021   0.00063  -0.00165  -0.00102   1.96261
   R17        1.91591  -0.00003   0.00023  -0.00021   0.00002   1.91593
   R18        1.81689  -0.00019  -0.00029   0.00022  -0.00007   1.81682
   R19        3.78891   0.00024   0.00379   0.00027   0.00406   3.79297
   R20        2.83359  -0.00038   0.00012  -0.00033  -0.00020   2.83338
   R21        2.30167  -0.00016  -0.00036  -0.00039  -0.00075   2.30092
   R22        2.46320   0.00014   0.00037   0.00071   0.00107   2.46428
   R23        2.78318  -0.00013   0.00063  -0.00047   0.00035   2.78354
   R24        2.87699  -0.00014  -0.00048   0.00344   0.00295   2.87994
   R25        2.05967  -0.00005  -0.00016  -0.00048  -0.00063   2.05903
   R26        1.82068   0.00002   0.00008  -0.00017  -0.00009   1.82059
   R27        2.80646   0.00002   0.00150  -0.00486  -0.00322   2.80324
   R28        1.91700  -0.00010  -0.00023   0.00054   0.00031   1.91731
   R29        3.79250   0.00018   0.00290  -0.00071   0.00220   3.79470
   R30        2.92500  -0.00004   0.00006  -0.00494  -0.00498   2.92002
   R31        2.04447  -0.00003   0.00005  -0.00025  -0.00019   2.04427
   R32        2.04792  -0.00010  -0.00050   0.00059   0.00009   2.04800
   R33        2.91513   0.00010  -0.00171   0.00733   0.00541   2.92054
   R34        2.04788   0.00002  -0.00006   0.00050   0.00044   2.04832
   R35        2.04918   0.00007   0.00018  -0.00078  -0.00059   2.04859
   R36        2.05422  -0.00035  -0.00024  -0.00153  -0.00177   2.05245
   R37        2.04626   0.00004   0.00005   0.00000   0.00004   2.04630
   R38        4.26645  -0.00001  -0.00329  -0.00252  -0.00580   4.26065
   R39        3.87354   0.00020   0.00104   0.00109   0.00214   3.87568
   R40        1.81192   0.00011   0.00002  -0.00021  -0.00019   1.81173
   R41        1.81135   0.00011  -0.00057   0.00038  -0.00019   1.81117
   R42        1.80636  -0.00002  -0.00002  -0.00038  -0.00040   1.80596
   R43        1.81860  -0.00004   0.00010   0.00027   0.00037   1.81897
   R44        3.32560   0.00002  -0.00686   0.02005   0.01319   3.33879
    A1        2.06311   0.00030   0.00062   0.00597   0.00658   2.06969
    A2        2.12176   0.00076  -0.00006  -0.00718  -0.00725   2.11450
    A3        2.09829  -0.00107  -0.00094   0.00115   0.00020   2.09850
    A4        1.99246  -0.00098  -0.01227  -0.00549  -0.01781   1.97465
    A5        1.93500   0.00121   0.00205  -0.00701  -0.00502   1.92998
    A6        1.88604  -0.00020   0.00692   0.00597   0.01292   1.89897
    A7        1.84398  -0.00054  -0.00089  -0.00250  -0.00353   1.84045
    A8        1.92812   0.00052   0.00417   0.00321   0.00740   1.93552
    A9        1.87514   0.00006   0.00039   0.00629   0.00672   1.88186
   A10        1.82636   0.00063   0.00113   0.00178   0.00286   1.82922
   A11        1.89485  -0.00013   0.00015  -0.00030  -0.00014   1.89471
   A12        1.95697  -0.00034  -0.00120  -0.00148  -0.00266   1.95432
   A13        1.94505  -0.00043   0.00049  -0.00004   0.00047   1.94551
   A14        1.95739   0.00003  -0.00096  -0.00040  -0.00134   1.95604
   A15        1.88302   0.00022   0.00040   0.00042   0.00081   1.88383
   A16        1.81594  -0.00031   0.00086   0.00052   0.00134   1.81728
   A17        1.95471   0.00004  -0.00006   0.00031   0.00027   1.95498
   A18        1.93380   0.00019   0.00011   0.00001   0.00011   1.93391
   A19        1.94653   0.00014   0.00044   0.00069   0.00114   1.94767
   A20        1.92262  -0.00002  -0.00206  -0.00068  -0.00273   1.91989
   A21        1.89016  -0.00004   0.00065  -0.00081  -0.00017   1.88999
   A22        1.78532   0.00012  -0.00032  -0.00077  -0.00114   1.78419
   A23        2.01335  -0.00031  -0.00190  -0.00009  -0.00198   2.01137
   A24        1.96065   0.00022   0.00170   0.00091   0.00263   1.96327
   A25        1.89609   0.00003   0.00012   0.00073   0.00088   1.89697
   A26        1.88394  -0.00018  -0.00060  -0.00222  -0.00281   1.88113
   A27        1.91533   0.00010   0.00089   0.00109   0.00197   1.91730
   A28        1.86014  -0.00005  -0.00127  -0.00015  -0.00145   1.85869
   A29        1.97484   0.00051  -0.00027  -0.01147  -0.01170   1.96314
   A30        1.93686   0.00014  -0.00027   0.00789   0.00763   1.94449
   A31        1.88285  -0.00051  -0.00289   0.00777   0.00487   1.88772
   A32        1.95501  -0.00007   0.00151  -0.00159  -0.00008   1.95493
   A33        1.85526  -0.00004   0.00312  -0.00259   0.00054   1.85580
   A34        2.00588   0.00042  -0.00014   0.00031   0.00017   2.00605
   A35        2.30664  -0.00115  -0.00789   0.01099   0.00310   2.30974
   A36        2.10768  -0.00035   0.00022   0.00038   0.00059   2.10828
   A37        2.00777   0.00004  -0.00089  -0.00114  -0.00202   2.00574
   A38        2.16668   0.00031   0.00070   0.00080   0.00150   2.16818
   A39        1.90519  -0.00023  -0.00061  -0.00120  -0.00147   1.90373
   A40        2.11724   0.00010  -0.00198  -0.00497  -0.00666   2.11058
   A41        1.83134   0.00012   0.00127  -0.00017   0.00097   1.83231
   A42        1.81473   0.00027   0.00142   0.00755   0.00838   1.82311
   A43        1.87297  -0.00015   0.00036  -0.00254  -0.00213   1.87084
   A44        1.91163  -0.00016  -0.00028   0.00126   0.00099   1.91262
   A45        1.93581   0.00024   0.00108   0.00154   0.00263   1.93844
   A46        1.80276  -0.00007   0.00332  -0.00813  -0.00534   1.79741
   A47        1.87234   0.00011  -0.00106   0.00301   0.00200   1.87434
   A48        1.95910  -0.00015  -0.00281   0.00099  -0.00154   1.95756
   A49        1.85167  -0.00011  -0.00119   0.00235   0.00115   1.85283
   A50        2.21655   0.00003   0.00040  -0.00037   0.00030   2.21685
   A51        1.73651   0.00024   0.00083   0.00406   0.00479   1.74130
   A52        1.83712   0.00006   0.00193  -0.00414  -0.00335   1.83377
   A53        1.90103  -0.00005  -0.00216   0.00840   0.00662   1.90765
   A54        1.89233   0.00003   0.00328  -0.00701  -0.00342   1.88891
   A55        1.98802   0.00019  -0.00116   0.00460   0.00378   1.99181
   A56        1.94772  -0.00025  -0.00091  -0.00303  -0.00368   1.94403
   A57        1.89456   0.00001  -0.00072   0.00079  -0.00011   1.89445
   A58        1.84207   0.00003   0.00042   0.00188   0.00073   1.84281
   A59        1.94847   0.00005   0.00093  -0.00832  -0.00696   1.94151
   A60        1.91939  -0.00011  -0.00092   0.00565   0.00511   1.92450
   A61        1.94302  -0.00002   0.00114  -0.01124  -0.00967   1.93335
   A62        1.93215   0.00003  -0.00163   0.01368   0.01248   1.94462
   A63        1.87943   0.00001  -0.00001  -0.00120  -0.00142   1.87801
   A64        1.77398  -0.00008  -0.00048   0.01316   0.01131   1.78529
   A65        1.91822   0.00004   0.00033   0.00379   0.00450   1.92272
   A66        1.96445   0.00002  -0.00007  -0.00974  -0.00938   1.95507
   A67        1.94246  -0.00006   0.00014  -0.00350  -0.00311   1.93935
   A68        1.97315   0.00012   0.00003  -0.00049   0.00005   1.97320
   A69        1.89026  -0.00003   0.00004  -0.00254  -0.00274   1.88752
   A70        2.81666   0.00036  -0.01044   0.00766  -0.00288   2.81377
   A71        1.63217   0.00004   0.00372   0.00294   0.00660   1.63876
   A72        1.55017  -0.00016  -0.00730  -0.01136  -0.01857   1.53160
   A73        1.63918  -0.00008   0.00363   0.00154   0.00508   1.64426
   A74        1.59071  -0.00002   0.00323   0.00265   0.00595   1.59666
   A75        2.73070   0.00019   0.00112   0.00131   0.00241   2.73311
   A76        2.06057   0.00001   0.00432   0.01378   0.01812   2.07868
   A77        2.06492  -0.00009   0.01177  -0.00818   0.00361   2.06853
   A78        1.86514   0.00003   0.00115   0.00364   0.00482   1.86996
   A79        1.85828   0.00001  -0.00037   0.00594   0.00520   1.86348
   A80        2.09772   0.00001   0.00460   0.00942   0.01364   2.11137
   A81        1.98428  -0.00007   0.00582   0.01386   0.01937   2.00365
   A82        2.81985  -0.00128  -0.01630  -0.02743  -0.04374   2.77611
    D1        1.28158  -0.00036   0.02298   0.01115   0.03411   1.31569
    D2       -2.92163  -0.00085   0.01502  -0.00095   0.01412  -2.90751
    D3       -0.87099  -0.00021   0.02093   0.00628   0.02720  -0.84378
    D4       -1.85303   0.00051   0.03957   0.02125   0.06078  -1.79225
    D5        0.22694   0.00003   0.03161   0.00915   0.04079   0.26773
    D6        2.27759   0.00067   0.03752   0.01638   0.05388   2.33146
    D7        0.05644   0.00037   0.01819  -0.00236   0.01589   0.07233
    D8       -3.09204  -0.00049   0.00185  -0.01235  -0.01056  -3.10260
    D9       -2.94910  -0.00142  -0.07779  -0.00042  -0.07818  -3.02727
   D10        0.19961  -0.00053  -0.06092   0.00986  -0.05109   0.14852
   D11        2.06065   0.00068   0.00984   0.00356   0.01341   2.07405
   D12       -2.14383   0.00046   0.01108   0.00432   0.01540  -2.12843
   D13       -0.06510   0.00043   0.01095   0.00374   0.01470  -0.05040
   D14       -0.07008   0.00014   0.01520   0.01749   0.03267  -0.03741
   D15        2.00863  -0.00009   0.01644   0.01824   0.03466   2.04329
   D16       -2.19583  -0.00011   0.01631   0.01766   0.03396  -2.16187
   D17       -2.09291   0.00010   0.01317   0.00988   0.02305  -2.06986
   D18       -0.01420  -0.00012   0.01441   0.01064   0.02504   0.01084
   D19        2.06453  -0.00015   0.01428   0.01006   0.02434   2.08887
   D20       -2.53795   0.00061   0.00082  -0.00400  -0.00319  -2.54114
   D21       -0.47143   0.00024  -0.00369  -0.00109  -0.00477  -0.47620
   D22        1.61236   0.00064  -0.00005  -0.00664  -0.00671   1.60564
   D23       -0.37072  -0.00022  -0.01353  -0.01654  -0.03006  -0.40078
   D24        1.69579  -0.00058  -0.01804  -0.01363  -0.03164   1.66416
   D25       -2.50361  -0.00019  -0.01440  -0.01918  -0.03357  -2.53718
   D26        1.68794   0.00014  -0.00897  -0.01105  -0.02003   1.66791
   D27       -2.52873  -0.00023  -0.01348  -0.00814  -0.02161  -2.55034
   D28       -0.44495   0.00017  -0.00985  -0.01370  -0.02355  -0.46849
   D29        0.47680  -0.00003  -0.01136  -0.01262  -0.02399   0.45281
   D30        2.58164  -0.00003  -0.01033  -0.01131  -0.02164   2.55999
   D31       -1.58899   0.00008  -0.00947  -0.01213  -0.02159  -1.61058
   D32       -1.56771  -0.00003  -0.01243  -0.01327  -0.02571  -1.59342
   D33        0.53713  -0.00002  -0.01140  -0.01196  -0.02336   0.51377
   D34        2.64969   0.00008  -0.01055  -0.01277  -0.02331   2.62638
   D35        2.60227  -0.00002  -0.01262  -0.01351  -0.02614   2.57613
   D36       -1.57607  -0.00002  -0.01159  -0.01220  -0.02380  -1.59987
   D37        0.53649   0.00009  -0.01074  -0.01301  -0.02375   0.51275
   D38       -0.70172  -0.00007   0.00346   0.00317   0.00666  -0.69506
   D39       -2.75639  -0.00004   0.00446   0.00283   0.00731  -2.74908
   D40        1.31399  -0.00011   0.00333   0.00056   0.00389   1.31788
   D41       -2.81205   0.00000   0.00278   0.00212   0.00491  -2.80714
   D42        1.41646   0.00003   0.00378   0.00178   0.00556   1.42203
   D43       -0.79634  -0.00004   0.00265  -0.00050   0.00215  -0.79420
   D44        1.37173  -0.00003   0.00306   0.00314   0.00621   1.37794
   D45       -0.68295   0.00000   0.00406   0.00280   0.00686  -0.67609
   D46       -2.89575  -0.00007   0.00293   0.00052   0.00344  -2.89231
   D47        0.66997   0.00031   0.00663   0.00911   0.01575   0.68572
   D48       -1.45594   0.00001   0.00923   0.01852   0.02777  -1.42817
   D49        2.79136   0.00041   0.00636   0.01779   0.02416   2.81552
   D50        2.80651   0.00003   0.00433   0.00893   0.01326   2.81977
   D51        0.68060  -0.00027   0.00693   0.01835   0.02528   0.70588
   D52       -1.35528   0.00013   0.00406   0.01762   0.02167  -1.33361
   D53       -1.40079   0.00007   0.00511   0.00939   0.01451  -1.38628
   D54        2.75648  -0.00023   0.00771   0.01880   0.02653   2.78302
   D55        0.72060   0.00017   0.00485   0.01808   0.02293   0.74352
   D56       -2.23069   0.00008   0.03045  -0.37055  -0.34007  -2.57075
   D57       -0.17740  -0.00001   0.02686  -0.37241  -0.34558  -0.52297
   D58        1.92239  -0.00038   0.02879  -0.37159  -0.34280   1.57959
   D59        3.14006   0.00027   0.06259   0.00748   0.07010  -3.07303
   D60        1.16118  -0.00008   0.05287  -0.01771   0.03519   1.19637
   D61       -1.57117  -0.00026   0.05217  -0.01808   0.03402  -1.53714
   D62        0.45682  -0.00018  -0.00847  -0.00906  -0.01737   0.43945
   D63        2.56348   0.00007  -0.00855  -0.00340  -0.01210   2.55139
   D64       -1.54597   0.00003  -0.00924  -0.00550  -0.01475  -1.56072
   D65       -2.73223  -0.00018  -0.00780  -0.00798  -0.01563  -2.74786
   D66       -0.62557   0.00007  -0.00789  -0.00232  -0.01035  -0.63592
   D67        1.54817   0.00003  -0.00858  -0.00442  -0.01301   1.53516
   D68       -3.08111   0.00004   0.00128  -0.00001   0.00127  -3.07984
   D69        0.01121   0.00001   0.00195   0.00110   0.00305   0.01426
   D70        3.08225  -0.00001  -0.01268   0.00430  -0.00855   3.07369
   D71        1.13055   0.00011  -0.01238   0.00403  -0.00830   1.12226
   D72       -0.75952  -0.00016  -0.01150  -0.00281  -0.01428  -0.77380
   D73        0.79940  -0.00017  -0.01081   0.00610  -0.00508   0.79433
   D74       -1.15229  -0.00006  -0.01051   0.00583  -0.00482  -1.15711
   D75       -3.04236  -0.00033  -0.00963  -0.00102  -0.01081  -3.05317
   D76       -1.22521  -0.00005  -0.01132   0.00222  -0.00922  -1.23443
   D77        3.10628   0.00006  -0.01101   0.00195  -0.00896   3.09732
   D78        1.21621  -0.00021  -0.01013  -0.00489  -0.01495   1.20126
   D79       -2.84823   0.00020  -0.00202   0.06387   0.06190  -2.78633
   D80       -0.78932   0.00011  -0.00197   0.06831   0.06624  -0.72308
   D81        1.31907   0.00010  -0.00173   0.06122   0.05963   1.37870
   D82       -0.69837   0.00020  -0.00297   0.06549   0.06270  -0.63567
   D83        1.36054   0.00011  -0.00292   0.06993   0.06704   1.42757
   D84       -2.81426   0.00010  -0.00268   0.06284   0.06042  -2.75383
   D85        1.29889   0.00010  -0.00197   0.06692   0.06494   1.36383
   D86       -2.92538   0.00000  -0.00192   0.07136   0.06927  -2.85611
   D87       -0.81699   0.00000  -0.00168   0.06427   0.06266  -0.75433
   D88       -0.56449   0.00013   0.02000  -0.07666  -0.05651  -0.62100
   D89       -2.70280  -0.00010   0.02143  -0.08427  -0.06265  -2.76545
   D90        1.52182  -0.00011   0.02165  -0.08594  -0.06428   1.45754
   D91        1.40234   0.00018   0.01974  -0.07578  -0.05605   1.34628
   D92       -0.73598  -0.00005   0.02117  -0.08339  -0.06220  -0.79817
   D93       -2.79454  -0.00006   0.02139  -0.08506  -0.06383  -2.85836
   D94       -2.86294   0.00043   0.02004  -0.06795  -0.04788  -2.91082
   D95        1.28193   0.00020   0.02147  -0.07556  -0.05402   1.22791
   D96       -0.77663   0.00019   0.02169  -0.07724  -0.05565  -0.83228
   D97        0.59110   0.00000   0.00235   0.00032   0.00276   0.59387
   D98        2.56892   0.00038   0.01205   0.02575   0.03791   2.60683
   D99       -0.97421   0.00056   0.01485   0.02801   0.04295  -0.93126
   D100       2.82969  -0.00028   0.00475  -0.01246  -0.00780   2.82189
   D101      -1.47568   0.00009   0.01445   0.01297   0.02735  -1.44833
   D102       1.26437   0.00027   0.01725   0.01523   0.03239   1.29676
   D103      -1.38441  -0.00019   0.00413  -0.00556  -0.00144  -1.38585
   D104       0.59341   0.00019   0.01383   0.01987   0.03370   0.62711
   D105      -2.94972   0.00036   0.01663   0.02213   0.03874  -2.91098
   D106       0.12824   0.00007  -0.02163   0.11683   0.09516   0.22341
   D107      -1.98526   0.00003  -0.02382   0.13400   0.11029  -1.87498
   D108       2.21288   0.00006  -0.02380   0.13711   0.11317   2.32605
   D109       2.20949   0.00015  -0.02366   0.12700   0.10322   2.31270
   D110       0.09598   0.00012  -0.02585   0.14416   0.11834   0.21432
   D111      -1.98906   0.00015  -0.02583   0.14727   0.12122  -1.86784
   D112      -1.92088   0.00012  -0.02622   0.12917   0.10304  -1.81783
   D113       2.24880   0.00009  -0.02840   0.14634   0.11816   2.36697
   D114       0.16376   0.00011  -0.02839   0.14945   0.12105   0.28481
   D115       0.33821  -0.00021   0.01484  -0.10953  -0.09473   0.24349
   D116      -1.70317  -0.00019   0.01465  -0.11955  -0.10475  -1.80791
   D117       2.44802  -0.00018   0.01447  -0.11326  -0.09890   2.34913
   D118       2.45526  -0.00014   0.01688  -0.12477  -0.10805   2.34721
   D119       0.41388  -0.00011   0.01669  -0.13479  -0.11807   0.29581
   D120      -1.71812  -0.00011   0.01651  -0.12849  -0.11222  -1.83033
   D121      -1.73796  -0.00012   0.01654  -0.12458  -0.10797  -1.84594
   D122       2.50384  -0.00009   0.01635  -0.13459  -0.11799   2.38585
   D123       0.37185  -0.00009   0.01617  -0.12830  -0.11214   0.25970
   D124       1.84881  -0.00015  -0.00848   0.16654   0.15802   2.00683
   D125      -0.44360  -0.00011  -0.03062   0.15390   0.12325  -0.32036
   D126      -1.61779   0.00020  -0.01890   0.17417   0.15529  -1.46249
   D127       2.37298   0.00025  -0.04105   0.16153   0.12052   2.49351
   D128       0.17157   0.00007  -0.00120   0.18505   0.18386   0.35543
   D129      -2.12084   0.00011  -0.02334   0.17242   0.14909  -1.97176
   D130      -2.34955   0.00004  -0.01118  -0.03018  -0.04151  -2.39106
   D131      -0.91983   0.00043  -0.07703   0.31966   0.24277  -0.67706
   D132       3.13207   0.00048  -0.08771   0.28612   0.19827  -2.95285
         Item               Value     Threshold  Converged?
 Maximum Force            0.001423     0.000450     NO 
 RMS     Force            0.000293     0.000300     YES
 Maximum Displacement     0.678107     0.001800     NO 
 RMS     Displacement     0.100181     0.001200     NO 
 Predicted change in Energy=-5.371806D-04
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 10:20:32 2022, MaxMem=  1073741824 cpu:         3.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.168985   -1.195874   -0.403876
      2          6           0        3.592045   -0.799464   -0.118584
      3          6           0        4.321915   -0.206793   -1.358317
      4          6           0        4.699038    1.219786   -0.945729
      5          6           0        4.796335    1.154262    0.564096
      6          7           0        3.640170    0.268840    0.918537
      7          8           0        1.950417   -2.283596   -1.078216
      8          8           0        1.237142   -0.499472   -0.044828
      9          1           0        5.633197    1.537819   -1.391878
     10          1           0        3.925259    1.922924   -1.237776
     11          1           0        5.200478   -0.806250   -1.560087
     12          1           0        3.696583   -0.222926   -2.243026
     13          1           0        4.678137    2.099541    1.075162
     14          1           0        5.702529    0.665304    0.899987
     15          1           0        4.123862   -1.661008    0.267760
     16          1           0        2.737409   -2.792192   -1.293405
     17          6           0       -2.084626    1.863474    0.515097
     18          6           0       -3.072243    0.969158   -0.172580
     19          8           0       -0.961840    1.469788    0.773735
     20          8           0       -2.509813    3.073679    0.749912
     21          1           0       -1.815566    3.614691    1.141702
     22          7           0       -2.721097   -0.435180    0.099844
     23          6           0       -3.822478   -1.186358   -0.550694
     24          1           0       -2.827050   -0.586229    1.097523
     25          6           0       -5.081289   -0.314943   -0.341659
     26          1           0       -3.890023   -2.173033   -0.112331
     27          1           0       -3.585377   -1.292171   -1.602889
     28          6           0       -4.560661    1.057213    0.142743
     29          1           0       -5.745988   -0.755007    0.392789
     30          1           0       -5.633188   -0.223615   -1.270242
     31          1           0       -4.710415    1.177369    1.211746
     32          1           0       -5.033439    1.891699   -0.359943
     33          1           0       -2.913643    1.140130   -1.236923
     34         29           0       -0.750733   -0.773519   -0.088634
     35         17           0       -0.714228   -2.407992    1.463961
     36          8           0       -0.738953    0.031132   -1.975078
     37          8           0        1.753241    2.275390    1.121080
     38          1           0       -0.984928   -0.521191   -2.719116
     39          1           0        0.020119    0.549383   -2.246764
     40          1           0        1.906079    2.900447    1.827660
     41          1           0        0.807485    2.096796    1.108019
     42          1           0        2.779359    0.849776    0.930468
     43          1           0        3.732764   -0.122681    1.849163
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504537   0.000000
     3  C    2.554280   1.555926   0.000000
     4  C    3.539801   2.446830   1.532181   0.000000
     5  C    3.655554   2.394455   2.402752   1.514376   0.000000
     6  N    2.461411   1.489701   2.423853   2.345419   1.498773
     7  O    1.298325   2.412153   3.164738   4.454903   4.755556
     8  O    1.217465   2.375079   3.365522   3.968904   3.971584
     9  H    4.522167   3.354172   2.182718   1.082980   2.161779
    10  H    3.675158   2.962266   2.169692   1.085555   2.143912
    11  H    3.267810   2.159869   1.082558   2.175706   2.918749
    12  H    2.581212   2.203765   1.083518   2.183876   3.314519
    13  H    4.398085   3.317960   3.371630   2.204179   1.081069
    14  H    4.201188   2.763544   2.786860   2.172812   1.083093
    15  H    2.118723   1.083674   2.190454   3.178421   2.909602
    16  H    1.913792   2.466084   3.033012   4.479379   4.823276
    17  C    5.319523   6.302173   6.988523   6.968963   6.917587
    18  C    5.675503   6.895192   7.580396   7.813667   7.905155
    19  O    4.277217   5.165617   5.939245   5.921537   5.770622
    20  O    6.438280   7.279299   7.866297   7.634111   7.556354
    21  H    6.434826   7.093331   7.650001   7.247966   7.078459
    22  N    4.974464   6.327415   7.196000   7.674018   7.697639
    23  C    5.993269   7.437174   8.242750   8.863511   9.000289
    24  H    5.252260   6.536755   7.568541   8.004910   7.837720
    25  C    7.303860   8.689720   9.458622   9.918422  10.027283
    26  H    6.144218   7.607106   8.535485   9.272418   9.326375
    27  H    5.878740   7.345836   7.985182   8.681782   8.996331
    28  C    7.117817   8.365533   9.096760   9.324872   9.366981
    29  H    7.967172   9.352130  10.233747  10.714010  10.715187
    30  H    7.910106   9.314657   9.955506  10.437606  10.678871
    31  H    7.454438   8.637620   9.492318   9.653720   9.528813
    32  H    7.836449   9.038782   9.639660   9.773214   9.900612
    33  H    5.655439   6.880166   7.360858   7.618665   7.917552
    34  Cu   2.966903   4.342958   5.259756   5.865823   5.908668
    35  Cl   3.642933   4.861666   6.178452   6.947722   6.623120
    36  O    3.525665   4.784767   5.103859   5.660760   6.192595
    37  O    3.814185   3.791134   4.348187   3.750163   3.290529
    38  H    3.970226   5.271515   5.487549   6.203497   6.856356
    39  H    3.325625   4.371177   4.457195   4.902491   5.574859
    40  H    4.672121   4.507736   5.063759   4.279828   3.605459
    41  H    3.870553   4.200792   4.872428   4.486782   4.134628
    42  H    2.517481   2.116828   2.955393   2.709648   2.072470
    43  H    2.945052   2.085633   3.262223   3.247665   2.100753
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.654752   0.000000
     8  O    2.700540   2.181686   0.000000
     9  H    3.304615   5.316434   5.028956   0.000000
    10  H    2.732573   4.649760   3.810131   1.757586   0.000000
    11  H    3.119929   3.602450   4.254193   2.389602   3.029597
    12  H    3.200077   2.941469   3.310197   2.752299   2.380649
    13  H    2.110302   5.593691   4.455299   2.704433   2.438791
    14  H    2.100203   5.166009   4.710526   2.453311   3.051283
    15  H    2.093270   2.631184   3.127304   3.907043   3.892383
    16  H    3.882985   0.961422   3.011032   5.210017   4.862757
    17  C    5.956417   6.001534   4.114750   7.956595   6.260576
    18  C    6.836481   6.052082   4.554558   8.808789   7.142083
    19  O    4.758333   5.098907   3.063258   6.941831   5.304266
    20  O    6.761497   7.206670   5.238195   8.558899   6.832663
    21  H    6.403872   7.341693   5.258633   8.137352   6.440580
    22  N    6.452257   5.160185   3.961404   8.712761   7.178017
    23  C    7.743859   5.899875   5.131030   9.876159   8.376583
    24  H    6.525957   5.517163   4.222576   9.071079   7.572526
    25  C    8.831349   7.339141   6.328090  10.924097   9.323571
    26  H    7.983059   5.920802   5.393810  10.300455   8.895061
    27  H    7.810434   5.648294   5.129583   9.645491   8.178007
    28  C    8.275083   7.419291   6.006078  10.319922   8.640956
    29  H    9.456459   7.983426   7.001494  11.744273  10.166763
    30  H    9.540881   7.860754   6.984209  11.403897   9.796560
    31  H    8.404978   7.847858   6.305886  10.672352   9.007267
    32  H    8.916258   8.168429   6.718421  10.722278   9.001657
    33  H    6.953964   5.950308   4.619351   8.557491   6.883556
    34  Cu   4.623952   3.248972   2.007154   6.913414   5.518717
    35  Cl   5.140399   3.684898   3.118772   8.000941   6.897902
    36  O    5.254162   3.659922   2.812891   6.573775   5.086979
    37  O    2.761842   5.065584   3.053778   4.681135   3.225848
    38  H    5.937018   3.796692   3.477051   7.056958   5.681373
    39  H    4.816907   3.621784   2.725759   5.763201   4.260844
    40  H    3.280081   5.943095   3.938671   5.110146   3.798623
    41  H    3.376600   5.027301   2.873025   5.463464   3.905573
    42  H    1.038568   3.813132   2.269384   3.743138   2.676941
    43  H    1.013867   4.051650   3.155519   4.107706   3.708199
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751677   0.000000
    13  H    3.957398   4.167454   0.000000
    14  H    2.910239   3.832924   1.771186   0.000000
    15  H    2.287081   2.924841   3.885981   2.881602   0.000000
    16  H    3.175184   2.902228   5.771099   5.055411   2.374671
    17  C    8.031597   6.736667   6.790019   7.888190   7.143421
    18  C    8.574099   7.178079   7.931142   8.845301   7.674347
    19  O    6.971458   5.802330   5.683026   6.713936   5.993518
    20  O    8.935241   7.638366   7.260947   8.559518   8.164274
    21  H    8.721769   7.521135   6.668454   8.079546   7.992095
    22  N    8.102124   6.835255   7.881924   8.532806   6.955884
    23  C    9.087194   7.767140   9.257483   9.811161   8.002467
    24  H    8.458872   7.338191   7.971304   8.623171   7.082290
    25  C   10.365359   8.981909  10.153004  10.899233   9.322986
    26  H    9.305982   8.117843   9.647714  10.054750   8.039216
    27  H    8.799387   7.387828   9.325306   9.816379   7.941520
    28  C   10.082259   8.689806   9.344048  10.298547   9.100840
    29  H   11.119419   9.817983  10.829425  11.547427   9.912134
    30  H   10.853192   9.380348  10.826882  11.575774   9.981561
    31  H   10.480629   9.196406   9.434721  10.430187   9.326947
    32  H   10.651400   9.177740   9.819237  10.878992   9.842352
    33  H    8.350556   6.823874   7.993830   8.889897   7.722494
    34  Cu   6.130510   4.972241   6.251521   6.685221   4.967527
    35  Cl   6.833315   6.162104   7.038936   7.137086   5.039444
    36  O    6.012508   4.450878   6.551880   7.082433   5.616104
    37  O    5.344961   4.619023   2.930537   4.270613   4.673674
    38  H    6.299512   4.715100   7.303087   7.695957   6.026636
    39  H    5.398646   3.756709   5.927505   6.496558   5.296165
    40  H    6.005788   5.434321   2.981947   4.502163   5.306479
    41  H    5.902953   4.995748   3.870792   5.104302   5.081878
    42  H    3.847999   3.473190   2.277763   2.929143   2.924193
    43  H    3.774180   4.093577   2.535957   2.324184   2.240590
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.942473   0.000000
    18  C    7.011139   1.499362   0.000000
    19  O    6.010157   1.217593   2.366420   0.000000
    20  O    8.131231   1.304039   2.365656   2.229183   0.000000
    21  H    8.228456   1.879305   3.210205   2.337704   0.963417
    22  N    6.106713   2.421020   1.472984   2.679183   3.574818
    23  C    6.794295   3.668449   2.313455   4.122193   4.643553
    24  H    6.445620   2.625159   2.022995   2.794826   3.690041
    25  C    8.256792   3.802567   2.390349   4.625930   4.391671
    26  H    6.760262   4.466151   3.247423   4.757049   5.493307
    27  H    6.505649   4.086100   2.724464   4.489957   5.074757
    28  C    8.375098   2.630485   1.523998   3.676939   2.939518
    29  H    8.886023   4.502996   3.231300   5.289887   5.025853
    30  H    8.755856   4.487278   3.030843   5.372797   4.970779
    31  H    8.803594   2.801933   2.154835   3.785390   2.941417
    32  H    9.121198   3.076034   2.175425   4.247488   2.999590
    33  H    6.884819   2.068833   1.089593   2.821517   2.801643
    34  Cu   4.206382   3.016205   2.904028   2.412607   4.312592
    35  Cl   4.434464   4.585167   4.432115   3.946505   5.812290
    36  O    4.530003   3.371837   3.094049   3.110528   4.451810
    37  O    5.699010   3.907187   5.163825   2.853297   4.353006
    38  H    4.587580   4.166065   3.614260   4.020515   5.223267
    39  H    4.411200   3.712770   3.747153   3.306781   4.663978
    40  H    6.545096   4.327107   5.702151   3.373796   4.548807
    41  H    5.778724   2.961470   4.238372   1.906671   3.476637
    42  H    4.267470   4.985827   5.955856   3.795465   5.740531
    43  H    4.241787   6.290196   7.182456   5.072652   7.098932
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.278658   0.000000
    23  C    5.471926   1.483411   0.000000
    24  H    4.321201   1.014597   2.016842   0.000000
    25  C    5.320463   2.404139   1.545207   2.688202   0.000000
    26  H    6.274848   2.105122   1.081781   2.260886   2.219054
    27  H    5.894261   2.093015   1.083756   2.892342   2.187105
    28  C    3.882545   2.369192   2.461581   2.572531   1.545481
    29  H    5.924808   3.055826   2.185433   3.007546   1.083926
    30  H    5.926576   3.225239   2.173314   3.689473   1.084067
    31  H    3.784917   2.791778   3.079258   2.582709   2.185774
    32  H    3.946941   3.312505   3.313193   3.623877   2.207237
    33  H    3.603759   2.074999   2.590259   2.904730   2.759969
    34  Cu   4.680169   2.008067   3.133617   2.398570   4.362112
    35  Cl   6.131029   3.127352   3.900313   2.813737   5.168397
    36  O    4.869837   2.907171   3.608224   3.765921   4.652280
    37  O    3.811894   5.330086   6.772531   5.400786   7.453873
    38  H    5.718514   3.311830   3.632656   4.238441   4.740782
    39  H    4.924181   3.740347   4.544777   4.536545   5.513696
    40  H    3.851146   5.960076   7.427981   5.923893   7.991744
    41  H    3.030765   4.458499   5.913290   4.517586   6.526539
    42  H    5.366816   5.709297   7.065687   5.789805   8.047650
    43  H    6.726991   6.694034   7.998275   6.618988   9.084282
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757979   0.000000
    28  C    3.308974   3.085129   0.000000
    29  H    2.389676   2.989903   2.179832   0.000000
    30  H    2.860002   2.333666   2.188004   1.749507   0.000000
    31  H    3.694781   3.909796   1.086108   2.340337   2.995751
    32  H    4.229746   3.711984   1.082857   2.842426   2.379684
    33  H    3.632503   2.549755   2.150122   3.777524   3.042505
    34  Cu   3.437200   3.255331   4.233281   5.018434   5.053410
    35  Cl   3.553248   4.346737   5.343062   5.403552   6.036848
    36  O    4.272869   3.160979   4.488147   5.594213   4.951285
    37  O    7.290830   6.974837   6.504341   8.121093   8.156149
    38  H    4.238335   2.933038   4.844323   5.692655   4.877921
    39  H    5.220781   4.099451   5.191452   6.474308   5.788868
    40  H    7.943460   7.713806   6.932184   8.600891   8.729106
    41  H    6.464308   6.175060   5.552430   7.182781   7.247255
    42  H    7.396314   7.177444   7.385082   8.691719   8.761635
    43  H    8.133774   8.175547   8.548971   9.610806   9.872280
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.756365   0.000000
    33  H    3.037393   2.414018   0.000000
    34  Cu   4.601742   5.051590   3.107861   0.000000
    35  Cl   5.374749   6.361568   4.972059   2.254637   0.000000
    36  O    5.219408   4.951059   2.550300   2.050920   4.216269
    37  O    6.556883   6.956987   5.350588   4.126638   5.304719
    38  H    5.675917   5.270501   2.945645   2.652914   4.596893
    39  H    5.893522   5.558808   3.158436   2.646092   4.801542
    40  H    6.864862   7.345752   5.976629   4.922281   5.931088
    41  H    5.594938   6.026057   4.501195   3.478323   4.768168
    42  H    7.502210   7.986900   6.098538   4.016865   4.806540
    43  H    8.566428   9.261975   7.435949   4.927514   5.014655
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.564418   0.000000
    38  H    0.958727   5.483205   0.000000
    39  H    0.958429   4.162353   1.542519   0.000000
    40  H    5.448850   0.955673   6.382687   5.068064   0.000000
    41  H    4.020439   0.962559   4.971274   3.777433   1.539689
    42  H    4.635827   1.766813   5.419305   4.218820   2.402670
    43  H    5.885977   3.193644   6.579103   5.568843   3.532214
                   41         42         43
    41  H    0.000000
    42  H    2.339845   0.000000
    43  H    3.746015   1.642757   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 2.61D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.233563   -1.177943    0.187844
      2          6           0       -3.643819   -0.724540   -0.075278
      3          6           0       -4.404786   -0.312195    1.217706
      4          6           0       -4.756397    1.164696    1.010970
      5          6           0       -4.809338    1.324768   -0.493991
      6          7           0       -3.651294    0.486103   -0.943320
      7          8           0       -2.045115   -2.356367    0.699168
      8          8           0       -1.285118   -0.448663   -0.037596
      9          1           0       -5.700463    1.425710    1.472985
     10          1           0       -3.985243    1.806359    1.425721
     11          1           0       -5.294412   -0.923037    1.303554
     12          1           0       -3.806220   -0.467564    2.107420
     13          1           0       -4.667343    2.333622   -0.855602
     14          1           0       -5.709578    0.903179   -0.924015
     15          1           0       -4.171774   -1.512143   -0.599963
     16          1           0       -2.842782   -2.880578    0.814332
     17          6           0        2.073325    1.926208   -0.147241
     18          6           0        3.031823    0.926714    0.427545
     19          8           0        0.955172    1.590310   -0.492838
     20          8           0        2.516367    3.152007   -0.187842
     21          1           0        1.839063    3.754364   -0.514333
     22          7           0        2.676096   -0.416951   -0.060006
     23          6           0        3.750718   -1.270932    0.502500
     24          1           0        2.810290   -0.420023   -1.065684
     25          6           0        5.023112   -0.395197    0.460498
     26          1           0        3.822237   -2.182641   -0.075359
     27          1           0        3.481467   -1.528174    1.520272
     28          6           0        4.529705    1.040442    0.170668
     29          1           0        5.705307   -0.730570   -0.312180
     30          1           0        5.547960   -0.449807    1.407469
     31          1           0        4.712283    1.315531   -0.864040
     32          1           0        4.994940    1.784856    0.804689
     33          1           0        2.843207    0.940325    1.500602
     34         29           0        0.697983   -0.752912    0.020816
     35         17           0        0.692716   -2.138837   -1.757545
     36          8           0        0.637463   -0.236368    2.004700
     37          8           0       -1.740888    2.474940   -0.792830
     38          1           0        0.856132   -0.896033    2.665142
     39          1           0       -0.124578    0.246113    2.328878
     40          1           0       -1.866914    3.199729   -1.402837
     41          1           0       -0.797614    2.283665   -0.779885
     42          1           0       -2.785229    1.050760   -0.844752
     43          1           0       -3.719747    0.237977   -1.923970
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4587578      0.1616642      0.1385850
 Leave Link  202 at Fri Jul  8 10:20:32 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2533.8744917090 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3068
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.26D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     210
 GePol: Fraction of low-weight points (<1% of avg)   =       6.84%
 GePol: Cavity surface area                          =    401.718 Ang**2
 GePol: Cavity volume                                =    431.848 Ang**3
 Leave Link  301 at Fri Jul  8 10:20:32 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.44D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.13D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   546   546   546   547   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 10:20:33 2022, MaxMem=  1073741824 cpu:        12.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 10:20:33 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999981    0.006110   -0.000016   -0.001146 Ang=   0.71 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7530 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16103089597    
 Leave Link  401 at Fri Jul  8 10:20:39 2022, MaxMem=  1073741824 cpu:        74.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28237872.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3049.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.19D-15 for   2584    244.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3049.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.21D-08 for   2575   2571.
 Iteration    2 A*A^-1 deviation from unit magnitude is 3.44D-15 for    380.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.39D-15 for   2501    142.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.22D-15 for    795.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.68D-16 for   2517     91.
 E= -3055.54463907313    
 DIIS: error= 8.61D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.54463907313     IErMin= 1 ErrMin= 8.61D-03
 ErrMax= 8.61D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-01 BMatP= 1.64D-01
 IDIUse=3 WtCom= 9.14D-01 WtEn= 8.61D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.477 Goal=   None    Shift=    0.000
 Gap=     0.477 Goal=   None    Shift=    0.000
 GapD=    0.477 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.69D-03 MaxDP=4.52D-01              OVMax= 2.48D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.65D-03    CP:  9.93D-01
 E= -3055.57257437148     Delta-E=       -0.027935298347 Rises=F Damp=F
 DIIS: error= 6.19D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57257437148     IErMin= 2 ErrMin= 6.19D-04
 ErrMax= 6.19D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-03 BMatP= 1.64D-01
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.19D-03
 Coeff-Com: -0.502D-01 0.105D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.499D-01 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.34D-04 MaxDP=6.14D-02 DE=-2.79D-02 OVMax= 5.74D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.47D-04    CP:  9.92D-01  1.08D+00
 E= -3055.57353028407     Delta-E=       -0.000955912595 Rises=F Damp=F
 DIIS: error= 1.74D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57353028407     IErMin= 3 ErrMin= 1.74D-04
 ErrMax= 1.74D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-04 BMatP= 1.96D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.74D-03
 Coeff-Com: -0.162D-01 0.178D+00 0.838D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.162D-01 0.178D+00 0.839D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.72D-04 MaxDP=3.20D-02 DE=-9.56D-04 OVMax= 1.97D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.04D-04    CP:  9.94D-01  1.08D+00  1.05D+00
 E= -3055.57359033667     Delta-E=       -0.000060052603 Rises=F Damp=F
 DIIS: error= 1.32D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57359033667     IErMin= 4 ErrMin= 1.32D-04
 ErrMax= 1.32D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 3.08D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.32D-03
 Coeff-Com:  0.256D-03-0.915D-01 0.430D+00 0.662D+00
 Coeff-En:   0.000D+00 0.000D+00 0.844D-01 0.916D+00
 Coeff:      0.256D-03-0.914D-01 0.429D+00 0.662D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.15D-05 MaxDP=1.07D-02 DE=-6.01D-05 OVMax= 1.17D-03

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  4.47D-05    CP:  9.94D-01  1.08D+00  1.16D+00  7.78D-01
 E= -3055.57362806022     Delta-E=       -0.000037723545 Rises=F Damp=F
 DIIS: error= 6.00D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57362806022     IErMin= 5 ErrMin= 6.00D-05
 ErrMax= 6.00D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-06 BMatP= 1.67D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.740D-03-0.460D-01 0.146D+00 0.274D+00 0.625D+00
 Coeff:      0.740D-03-0.460D-01 0.146D+00 0.274D+00 0.625D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.87D-05 MaxDP=9.03D-03 DE=-3.77D-05 OVMax= 7.42D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.32D-05    CP:  9.93D-01  1.08D+00  1.16D+00  8.28D-01  3.95D-01
 E= -3055.57363220437     Delta-E=       -0.000004144149 Rises=F Damp=F
 DIIS: error= 6.12D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57363220437     IErMin= 5 ErrMin= 6.00D-05
 ErrMax= 6.12D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.63D-06 BMatP= 8.79D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-03-0.719D-03-0.300D-01-0.242D-01 0.270D+00 0.785D+00
 Coeff:      0.288D-03-0.719D-03-0.300D-01-0.242D-01 0.270D+00 0.785D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.72D-05 MaxDP=7.07D-03 DE=-4.14D-06 OVMax= 9.84D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  9.94D-01  1.08D+00  1.17D+00  8.30D-01  8.48D-01
                    CP:  5.48D-01
 E= -3055.57363625180     Delta-E=       -0.000004047433 Rises=F Damp=F
 DIIS: error= 5.45D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57363625180     IErMin= 7 ErrMin= 5.45D-05
 ErrMax= 5.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-06 BMatP= 3.63D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-03 0.190D-01-0.677D-01-0.119D+00-0.202D+00 0.207D+00
 Coeff-Com:  0.116D+01
 Coeff:     -0.235D-03 0.190D-01-0.677D-01-0.119D+00-0.202D+00 0.207D+00
 Coeff:      0.116D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.38D-05 MaxDP=2.24D-03 DE=-4.05D-06 OVMax= 1.52D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  6.43D-06    CP:  9.94D-01  1.08D+00  1.17D+00  8.52D-01  7.66D-01
                    CP:  9.49D-01  1.41D+00
 E= -3055.57364151695     Delta-E=       -0.000005265148 Rises=F Damp=F
 DIIS: error= 4.78D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57364151695     IErMin= 8 ErrMin= 4.78D-05
 ErrMax= 4.78D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 2.30D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.371D-03 0.987D-02-0.577D-02-0.339D-01-0.338D+00-0.590D+00
 Coeff-Com:  0.495D+00 0.146D+01
 Coeff:     -0.371D-03 0.987D-02-0.577D-02-0.339D-01-0.338D+00-0.590D+00
 Coeff:      0.495D+00 0.146D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.50D-05 MaxDP=4.00D-03 DE=-5.27D-06 OVMax= 2.58D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.84D-06    CP:  9.94D-01  1.08D+00  1.16D+00  8.49D-01  1.03D+00
                    CP:  8.54D-01  2.56D+00  2.29D+00
 E= -3055.57364844809     Delta-E=       -0.000006931143 Rises=F Damp=F
 DIIS: error= 3.38D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57364844809     IErMin= 9 ErrMin= 3.38D-05
 ErrMax= 3.38D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 1.67D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.123D-04-0.158D-01 0.771D-01 0.119D+00-0.418D-02-0.689D+00
 Coeff-Com: -0.107D+01 0.109D+01 0.150D+01
 Coeff:      0.123D-04-0.158D-01 0.771D-01 0.119D+00-0.418D-02-0.689D+00
 Coeff:     -0.107D+01 0.109D+01 0.150D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.66D-05 MaxDP=3.23D-03 DE=-6.93D-06 OVMax= 4.13D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.76D-05    CP:  9.94D-01  1.08D+00  1.15D+00  8.64D-01  1.08D+00
                    CP:  1.04D+00  3.00D+00  3.00D+00  2.12D+00
 E= -3055.57365467246     Delta-E=       -0.000006224372 Rises=F Damp=F
 DIIS: error= 1.28D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57365467246     IErMin=10 ErrMin= 1.28D-05
 ErrMax= 1.28D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-07 BMatP= 1.02D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.149D-03-0.121D-01 0.416D-01 0.746D-01 0.132D+00-0.125D+00
 Coeff-Com: -0.767D+00-0.961D-02 0.801D+00 0.865D+00
 Coeff:      0.149D-03-0.121D-01 0.416D-01 0.746D-01 0.132D+00-0.125D+00
 Coeff:     -0.767D+00-0.961D-02 0.801D+00 0.865D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.41D-05 MaxDP=1.93D-03 DE=-6.22D-06 OVMax= 1.85D-03

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.72D-06    CP:  9.94D-01  1.08D+00  1.14D+00  8.64D-01  1.17D+00
                    CP:  9.75D-01  3.00D+00  3.00D+00  2.88D+00  1.61D+00
 E= -3055.57365558305     Delta-E=       -0.000000910590 Rises=F Damp=F
 DIIS: error= 3.02D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57365558305     IErMin=11 ErrMin= 3.02D-06
 ErrMax= 3.02D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-08 BMatP= 2.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-04 0.971D-04-0.442D-02-0.443D-02 0.255D-01 0.965D-01
 Coeff-Com:  0.450D-02-0.168D+00-0.921D-01 0.185D+00 0.957D+00
 Coeff:      0.288D-04 0.971D-04-0.442D-02-0.443D-02 0.255D-01 0.965D-01
 Coeff:      0.450D-02-0.168D+00-0.921D-01 0.185D+00 0.957D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.80D-06 MaxDP=1.03D-03 DE=-9.11D-07 OVMax= 3.70D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.00D-06    CP:  9.94D-01  1.08D+00  1.14D+00  8.68D-01  1.15D+00
                    CP:  9.93D-01  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.33D+00
 E= -3055.57365563431     Delta-E=       -0.000000051263 Rises=F Damp=F
 DIIS: error= 2.79D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57365563431     IErMin=12 ErrMin= 2.79D-06
 ErrMax= 2.79D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 2.70D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.123D-04 0.175D-02-0.730D-02-0.116D-01-0.122D-01 0.528D-01
 Coeff-Com:  0.976D-01-0.375D-01-0.150D+00-0.559D-01 0.274D+00 0.849D+00
 Coeff:     -0.123D-04 0.175D-02-0.730D-02-0.116D-01-0.122D-01 0.528D-01
 Coeff:      0.976D-01-0.375D-01-0.150D+00-0.559D-01 0.274D+00 0.849D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.23D-06 MaxDP=5.10D-04 DE=-5.13D-08 OVMax= 7.90D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  5.80D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.68D-01  1.12D+00
                    CP:  1.02D+00  3.00D+00  3.00D+00  3.00D+00  1.73D+00
                    CP:  1.46D+00  1.39D+00
 E= -3055.57365564488     Delta-E=       -0.000000010567 Rises=F Damp=F
 DIIS: error= 2.51D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57365564488     IErMin=13 ErrMin= 2.51D-06
 ErrMax= 2.51D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-09 BMatP= 8.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.757D-05 0.112D-03 0.432D-03 0.400D-03-0.778D-02-0.153D-01
 Coeff-Com: -0.203D-02 0.453D-01 0.370D-02-0.395D-01-0.213D+00 0.120D+00
 Coeff-Com:  0.111D+01
 Coeff:     -0.757D-05 0.112D-03 0.432D-03 0.400D-03-0.778D-02-0.153D-01
 Coeff:     -0.203D-02 0.453D-01 0.370D-02-0.395D-01-0.213D+00 0.120D+00
 Coeff:      0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-06 MaxDP=2.86D-04 DE=-1.06D-08 OVMax= 6.85D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.44D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.11D+00
                    CP:  1.05D+00  3.00D+00  3.00D+00  3.00D+00  1.72D+00
                    CP:  1.49D+00  1.56D+00  1.96D+00
 E= -3055.57365565321     Delta-E=       -0.000000008328 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57365565321     IErMin=14 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 4.15D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.785D-05-0.103D-02 0.417D-02 0.671D-02 0.782D-02-0.302D-01
 Coeff-Com: -0.557D-01 0.176D-01 0.881D-01 0.352D-01-0.147D+00-0.509D+00
 Coeff-Com: -0.816D-01 0.167D+01
 Coeff:      0.785D-05-0.103D-02 0.417D-02 0.671D-02 0.782D-02-0.302D-01
 Coeff:     -0.557D-01 0.176D-01 0.881D-01 0.352D-01-0.147D+00-0.509D+00
 Coeff:     -0.816D-01 0.167D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.71D-06 MaxDP=3.18D-04 DE=-8.33D-09 OVMax= 1.18D-04

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.75D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.09D+00
                    CP:  1.08D+00  3.00D+00  3.00D+00  3.00D+00  1.70D+00
                    CP:  1.49D+00  1.68D+00  3.00D+00  2.58D+00
 E= -3055.57365566316     Delta-E=       -0.000000009951 Rises=F Damp=F
 DIIS: error= 1.56D-06 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57365566316     IErMin=15 ErrMin= 1.56D-06
 ErrMax= 1.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-09 BMatP= 2.62D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.733D-05-0.405D-03 0.107D-02 0.174D-02 0.892D-02-0.263D-02
 Coeff-Com: -0.109D-01-0.327D-01 0.334D-01 0.337D-01 0.104D+00-0.303D+00
 Coeff-Com: -0.890D+00 0.722D+00 0.133D+01
 Coeff:      0.733D-05-0.405D-03 0.107D-02 0.174D-02 0.892D-02-0.263D-02
 Coeff:     -0.109D-01-0.327D-01 0.334D-01 0.337D-01 0.104D+00-0.303D+00
 Coeff:     -0.890D+00 0.722D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.75D-06 MaxDP=2.97D-04 DE=-9.95D-09 OVMax= 1.35D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  7.95D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.08D+00
                    CP:  1.12D+00  3.00D+00  3.00D+00  3.00D+00  1.68D+00
                    CP:  1.49D+00  1.80D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57365567030     Delta-E=       -0.000000007139 Rises=F Damp=F
 DIIS: error= 8.46D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57365567030     IErMin=16 ErrMin= 8.46D-07
 ErrMax= 8.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.28D-10 BMatP= 1.57D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.187D-05 0.482D-03-0.215D-02-0.357D-02-0.559D-03 0.159D-01
 Coeff-Com:  0.342D-01-0.288D-01-0.377D-01-0.125D-01 0.139D+00 0.181D+00
 Coeff-Com: -0.332D+00-0.716D+00 0.560D+00 0.120D+01
 Coeff:     -0.187D-05 0.482D-03-0.215D-02-0.357D-02-0.559D-03 0.159D-01
 Coeff:      0.342D-01-0.288D-01-0.377D-01-0.125D-01 0.139D+00 0.181D+00
 Coeff:     -0.332D+00-0.716D+00 0.560D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=1.99D-04 DE=-7.14D-09 OVMax= 1.07D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.60D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.07D+00
                    CP:  1.13D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.49D+00  1.90D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.87D+00
 E= -3055.57365567306     Delta-E=       -0.000000002765 Rises=F Damp=F
 DIIS: error= 2.72D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57365567306     IErMin=17 ErrMin= 2.72D-07
 ErrMax= 2.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-10 BMatP= 6.28D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.263D-05 0.311D-03-0.120D-02-0.200D-02-0.223D-02 0.705D-02
 Coeff-Com:  0.181D-01-0.544D-02-0.235D-01-0.142D-01 0.369D-01 0.159D+00
 Coeff-Com:  0.875D-01-0.505D+00-0.108D+00 0.509D+00 0.844D+00
 Coeff:     -0.263D-05 0.311D-03-0.120D-02-0.200D-02-0.223D-02 0.705D-02
 Coeff:      0.181D-01-0.544D-02-0.235D-01-0.142D-01 0.369D-01 0.159D+00
 Coeff:      0.875D-01-0.505D+00-0.108D+00 0.509D+00 0.844D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.13D-07 MaxDP=7.48D-05 DE=-2.76D-09 OVMax= 3.40D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.03D-07    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.06D+00
                    CP:  1.13D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
                    CP:  1.50D+00  1.96D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.08D+00  1.35D+00
 E= -3055.57365567359     Delta-E=       -0.000000000527 Rises=F Damp=F
 DIIS: error= 9.76D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57365567359     IErMin=18 ErrMin= 9.76D-08
 ErrMax= 9.76D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-11 BMatP= 1.71D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-06-0.964D-04 0.457D-03 0.754D-03-0.488D-05-0.432D-02
 Coeff-Com: -0.668D-02 0.701D-02 0.860D-02 0.521D-03-0.365D-01-0.213D-01
 Coeff-Com:  0.138D+00 0.118D+00-0.225D+00-0.303D+00 0.244D+00 0.108D+01
 Coeff:      0.111D-06-0.964D-04 0.457D-03 0.754D-03-0.488D-05-0.432D-02
 Coeff:     -0.668D-02 0.701D-02 0.860D-02 0.521D-03-0.365D-01-0.213D-01
 Coeff:      0.138D+00 0.118D+00-0.225D+00-0.303D+00 0.244D+00 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.31D-07 MaxDP=4.61D-05 DE=-5.27D-10 OVMax= 1.47D-05

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  4.96D-08    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.06D+00
                    CP:  1.13D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.52D+00  2.02D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.54D+00  1.87D+00
 E= -3055.57365567353     Delta-E=        0.000000000066 Rises=F Damp=F
 DIIS: error= 3.32D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57365567359     IErMin=19 ErrMin= 3.32D-08
 ErrMax= 3.32D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-12 BMatP= 4.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.366D-06-0.633D-04 0.268D-03 0.430D-03 0.338D-03-0.224D-02
 Coeff-Com: -0.337D-02 0.183D-02 0.564D-02 0.139D-02-0.134D-01-0.302D-01
 Coeff-Com:  0.145D-01 0.107D+00-0.278D-01-0.145D+00-0.978D-01 0.217D+00
 Coeff-Com:  0.971D+00
 Coeff:      0.366D-06-0.633D-04 0.268D-03 0.430D-03 0.338D-03-0.224D-02
 Coeff:     -0.337D-02 0.183D-02 0.564D-02 0.139D-02-0.134D-01-0.302D-01
 Coeff:      0.145D-01 0.107D+00-0.278D-01-0.145D+00-0.978D-01 0.217D+00
 Coeff:      0.971D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.27D-08 MaxDP=3.11D-05 DE= 6.64D-11 OVMax= 3.27D-06

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.97D-08    CP:  9.94D-01  1.08D+00  1.14D+00  8.69D-01  1.06D+00
                    CP:  1.13D+00  3.00D+00  3.00D+00  3.00D+00  1.64D+00
                    CP:  1.53D+00  2.04D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.15D+00  1.59D+00  2.15D+00  1.41D+00
 E= -3055.57365567358     Delta-E=       -0.000000000053 Rises=F Damp=F
 DIIS: error= 2.22D-08 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57365567359     IErMin=20 ErrMin= 2.22D-08
 ErrMax= 2.22D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 7.94D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.464D-07 0.722D-05-0.392D-04-0.712D-04 0.611D-04 0.448D-03
 Coeff-Com:  0.742D-03-0.110D-02-0.606D-03 0.721D-04 0.485D-02-0.390D-02
 Coeff-Com: -0.312D-01 0.194D-02 0.515D-01 0.381D-01-0.101D+00-0.229D+00
 Coeff-Com:  0.327D+00 0.943D+00
 Coeff:      0.464D-07 0.722D-05-0.392D-04-0.712D-04 0.611D-04 0.448D-03
 Coeff:      0.742D-03-0.110D-02-0.606D-03 0.721D-04 0.485D-02-0.390D-02
 Coeff:     -0.312D-01 0.194D-02 0.515D-01 0.381D-01-0.101D+00-0.229D+00
 Coeff:      0.327D+00 0.943D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.43D-08 MaxDP=1.14D-05 DE=-5.28D-11 OVMax= 1.26D-06

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57365567370     Delta-E=       -0.000000000120 Rises=F Damp=F
 DIIS: error= 1.75D-08 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57365567370     IErMin=20 ErrMin= 1.75D-08
 ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-13 BMatP= 2.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.104D-04-0.469D-04-0.688D-04-0.796D-04 0.575D-03 0.302D-03
 Coeff-Com: -0.875D-04-0.127D-02 0.729D-04 0.252D-02 0.615D-02-0.349D-02
 Coeff-Com: -0.224D-01 0.643D-02 0.311D-01 0.214D-01-0.481D-01-0.214D+00
 Coeff-Com:  0.101D-01 0.121D+01
 Coeff:      0.104D-04-0.469D-04-0.688D-04-0.796D-04 0.575D-03 0.302D-03
 Coeff:     -0.875D-04-0.127D-02 0.729D-04 0.252D-02 0.615D-02-0.349D-02
 Coeff:     -0.224D-01 0.643D-02 0.311D-01 0.214D-01-0.481D-01-0.214D+00
 Coeff:      0.101D-01 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.93D-08 MaxDP=1.03D-05 DE=-1.20D-10 OVMax= 5.10D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  3.48D-08    CP:  1.00D+00
 E= -3055.57365567352     Delta-E=        0.000000000175 Rises=F Damp=F
 DIIS: error= 1.41D-08 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57365567370     IErMin=20 ErrMin= 1.41D-08
 ErrMax= 1.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-13 BMatP= 6.12D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.518D-06 0.475D-05-0.273D-04 0.130D-05-0.131D-03 0.228D-03
 Coeff-Com: -0.757D-04 0.599D-04-0.644D-03 0.170D-02 0.616D-02-0.328D-02
 Coeff-Com: -0.100D-01-0.484D-02 0.239D-01 0.417D-01-0.897D-01-0.201D+00
 Coeff-Com:  0.123D+00 0.111D+01
 Coeff:      0.518D-06 0.475D-05-0.273D-04 0.130D-05-0.131D-03 0.228D-03
 Coeff:     -0.757D-04 0.599D-04-0.644D-03 0.170D-02 0.616D-02-0.328D-02
 Coeff:     -0.100D-01-0.484D-02 0.239D-01 0.417D-01-0.897D-01-0.201D+00
 Coeff:      0.123D+00 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.21D-08 MaxDP=7.83D-06 DE= 1.75D-10 OVMax= 3.18D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.23D+00
 E= -3055.57365567363     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 1.17D-08 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57365567370     IErMin=20 ErrMin= 1.17D-08
 ErrMax= 1.17D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.98D-14 BMatP= 1.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.983D-06 0.272D-05-0.731D-04 0.563D-04-0.305D-04 0.135D-03
 Coeff-Com: -0.819D-04-0.399D-03-0.615D-03 0.192D-02 0.344D-02-0.340D-02
 Coeff-Com: -0.727D-02 0.541D-04 0.188D-01 0.354D-01-0.458D-01-0.304D+00
 Coeff-Com:  0.262D+00 0.104D+01
 Coeff:     -0.983D-06 0.272D-05-0.731D-04 0.563D-04-0.305D-04 0.135D-03
 Coeff:     -0.819D-04-0.399D-03-0.615D-03 0.192D-02 0.344D-02-0.340D-02
 Coeff:     -0.727D-02 0.541D-04 0.188D-01 0.354D-01-0.458D-01-0.304D+00
 Coeff:      0.262D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.40D-08 MaxDP=4.53D-06 DE=-1.07D-10 OVMax= 2.93D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  1.18D+00  1.95D+00
 E= -3055.57365567369     Delta-E=       -0.000000000057 Rises=F Damp=F
 DIIS: error= 9.75D-09 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57365567370     IErMin=20 ErrMin= 9.75D-09
 ErrMax= 9.75D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-14 BMatP= 7.98D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.135D-04 0.229D-04 0.141D-04-0.811D-04 0.171D-04 0.399D-06
 Coeff-Com:  0.308D-03-0.685D-03-0.278D-02 0.828D-03 0.454D-02 0.348D-02
 Coeff-Com: -0.950D-02-0.209D-01 0.291D-01 0.956D-01 0.202D-01-0.579D+00
 Coeff-Com: -0.257D+00 0.172D+01
 Coeff:      0.135D-04 0.229D-04 0.141D-04-0.811D-04 0.171D-04 0.399D-06
 Coeff:      0.308D-03-0.685D-03-0.278D-02 0.828D-03 0.454D-02 0.348D-02
 Coeff:     -0.950D-02-0.209D-01 0.291D-01 0.956D-01 0.202D-01-0.579D+00
 Coeff:     -0.257D+00 0.172D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.67D-08 MaxDP=5.79D-06 DE=-5.73D-11 OVMax= 4.22D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.88D-09    CP:  1.00D+00  1.21D+00  2.99D+00  2.60D+00
 E= -3055.57365567354     Delta-E=        0.000000000148 Rises=F Damp=F
 DIIS: error= 7.24D-09 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57365567370     IErMin=20 ErrMin= 7.24D-09
 ErrMax= 7.24D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-14 BMatP= 4.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-3.64D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-3.66D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-3.68D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-3.68D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-3.72D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.125D-03-0.240D-03-0.161D-02-0.284D-03 0.270D-02 0.293D-02
 Coeff-Com: -0.322D-02-0.111D-01 0.141D-02 0.377D-01 0.830D-01-0.161D+00
 Coeff-Com: -0.487D+00-0.381D-01 0.157D+01
 Coeff:      0.125D-03-0.240D-03-0.161D-02-0.284D-03 0.270D-02 0.293D-02
 Coeff:     -0.322D-02-0.111D-01 0.141D-02 0.377D-01 0.830D-01-0.161D+00
 Coeff:     -0.487D+00-0.381D-01 0.157D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.45D-08 MaxDP=8.48D-06 DE= 1.48D-10 OVMax= 4.50D-07

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  1.23D-08    CP:  1.00D+00  1.39D+00  3.00D+00  3.00D+00  2.83D+00
 E= -3055.57365567362     Delta-E=       -0.000000000078 Rises=F Damp=F
 DIIS: error= 4.46D-09 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57365567370     IErMin=16 ErrMin= 4.46D-09
 ErrMax= 4.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-14 BMatP= 2.79D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.49D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.578D-03 0.978D-03-0.146D-02-0.158D-02-0.726D-04 0.516D-02
 Coeff-Com:  0.703D-02-0.258D-01-0.504D-01 0.559D-01 0.378D+00-0.952D-01
 Coeff-Com: -0.144D+01 0.829D+00 0.134D+01
 Coeff:      0.578D-03 0.978D-03-0.146D-02-0.158D-02-0.726D-04 0.516D-02
 Coeff:      0.703D-02-0.258D-01-0.504D-01 0.559D-01 0.378D+00-0.952D-01
 Coeff:     -0.144D+01 0.829D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=8.45D-06 DE=-7.82D-11 OVMax= 4.88D-07

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.27D-09    CP:  1.00D+00  1.62D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.93D+00
 E= -3055.57365567347     Delta-E=        0.000000000150 Rises=F Damp=F
 DIIS: error= 1.46D-09 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -3055.57365567370     IErMin=16 ErrMin= 1.46D-09
 ErrMax= 1.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-15 BMatP= 1.65D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.00D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.695D-03 0.389D-04-0.124D-02-0.945D-03 0.264D-02 0.467D-02
 Coeff-Com: -0.155D-01-0.276D-01 0.372D-01 0.178D+00 0.300D-01-0.544D+00
 Coeff-Com: -0.665D-01 0.512D+00 0.890D+00
 Coeff:      0.695D-03 0.389D-04-0.124D-02-0.945D-03 0.264D-02 0.467D-02
 Coeff:     -0.155D-01-0.276D-01 0.372D-01 0.178D+00 0.300D-01-0.544D+00
 Coeff:     -0.665D-01 0.512D+00 0.890D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.59D-09 MaxDP=1.95D-06 DE= 1.50D-10 OVMax= 1.71D-07

 Cycle  28  Pass 1  IDiag  1:
 RMSU=  9.22D-10    CP:  1.00D+00  1.65D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.19D+00  1.41D+00
 E= -3055.57365567368     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 4.79D-10 at cycle  28 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3055.57365567370     IErMin=16 ErrMin= 4.79D-10
 ErrMax= 4.79D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-15 BMatP= 4.57D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.50D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com: -0.132D-04-0.176D-04 0.963D-04-0.263D-04-0.914D-04 0.201D-03
 Coeff-Com:  0.165D-02-0.177D-02-0.245D-01 0.361D-01 0.126D+00-0.232D+00
 Coeff-Com: -0.104D+00 0.367D+00 0.832D+00
 Coeff:     -0.132D-04-0.176D-04 0.963D-04-0.263D-04-0.914D-04 0.201D-03
 Coeff:      0.165D-02-0.177D-02-0.245D-01 0.361D-01 0.126D+00-0.232D+00
 Coeff:     -0.104D+00 0.367D+00 0.832D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.27D-09 MaxDP=7.04D-07 DE=-2.08D-10 OVMax= 6.43D-08

 Error on total polarization charges =  0.01379
 SCF Done:  E(UBHandHLYP) =  -3055.57365567     A.U. after   28 cycles
            NFock= 28  Conv=0.23D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044816524180D+03 PE=-1.226676840456D+04 EE= 3.632503733000D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 10:29:59 2022, MaxMem=  1073741824 cpu:      8932.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10817775D+03


 **** Warning!!: The largest beta MO coefficient is  0.11274436D+03

 Leave Link  801 at Fri Jul  8 10:30:00 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 10:30:01 2022, MaxMem=  1073741824 cpu:        17.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 10:30:02 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     264
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 10:42:06 2022, MaxMem=  1073741824 cpu:     11559.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.50D+02 2.18D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 3.53D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.93D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.05D-03 5.47D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.87D-05 6.08D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.27D-07 6.00D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.64D-09 3.90D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.55D-11 4.01D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.08D-13 2.72D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.10D-14 4.47D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.02D-15 3.32D-09.
      3 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 2.52D-15 2.76D-09.
      3 vectors produced by pass 12 Test12= 8.63D-14 1.00D-09 XBig12= 1.17D-14 6.00D-09.
      1 vectors produced by pass 13 Test12= 8.63D-14 1.00D-09 XBig12= 4.81D-15 4.37D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.02D-14
 Solved reduced A of dimension   935 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.30 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 11:45:39 2022, MaxMem=  1073741824 cpu:     60910.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     264
 Leave Link  701 at Fri Jul  8 11:45:58 2022, MaxMem=  1073741824 cpu:       290.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 11:45:58 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 11:54:20 2022, MaxMem=  1073741824 cpu:      8021.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.34010705D+00 2.12060326D+00 2.51048391D+00
 Polarizability= 2.36855559D+02 4.19736951D+00 2.23116717D+02
                 2.64771420D+00 1.43210650D+00 1.94934266D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000185497   -0.000021180    0.000074357
      2        6          -0.000313090   -0.000238590    0.000038537
      3        6           0.000147300   -0.000310225   -0.000054257
      4        6          -0.000103770    0.000051103   -0.000002436
      5        6          -0.000067288    0.000103809   -0.000013061
      6        7           0.000007243   -0.000365606    0.000104276
      7        8           0.000082553   -0.000076388    0.000115592
      8        8          -0.000146458   -0.000074911   -0.000183897
      9        1          -0.000006306    0.000009165   -0.000019234
     10        1          -0.000028206   -0.000007046   -0.000091932
     11        1           0.000078744   -0.000029763   -0.000015423
     12        1          -0.000016865    0.000026737   -0.000037273
     13        1          -0.000060116   -0.000003951    0.000000455
     14        1           0.000058688    0.000159719    0.000009332
     15        1          -0.000175702    0.000020332   -0.000410788
     16        1           0.000003582    0.000102200    0.000051247
     17        6           0.000144359   -0.000017836    0.000066082
     18        6           0.000130412   -0.000003808    0.000210385
     19        8          -0.000337959   -0.000215632    0.000184276
     20        8          -0.000006108   -0.000008472    0.000009953
     21        1          -0.000021313    0.000054949   -0.000005379
     22        7           0.000130454    0.000024920   -0.000127342
     23        6          -0.000228899   -0.000040365   -0.000094963
     24        1           0.000041793   -0.000062760    0.000003570
     25        6           0.000136731   -0.000075589    0.000196277
     26        1          -0.000020540    0.000024854    0.000105395
     27        1           0.000068344    0.000013694   -0.000024969
     28        6          -0.000252849    0.000074802   -0.000174261
     29        1           0.000063254   -0.000100098    0.000088766
     30        1           0.000039054    0.000108874   -0.000072466
     31        1          -0.000035224    0.000089260   -0.000027505
     32        1           0.000004195   -0.000033562   -0.000054891
     33        1          -0.000046678    0.000066287    0.000085014
     34       29          -0.000009647   -0.000059638   -0.000017644
     35       17           0.000002220    0.000025950    0.000000470
     36        8          -0.000300938    0.000105110    0.000183704
     37        8          -0.000180020   -0.000132987    0.000261974
     38        1           0.000226974    0.000006219    0.000015449
     39        1          -0.000120583   -0.000028583   -0.000300242
     40        1           0.000047165    0.000052752   -0.000038048
     41        1           0.000251866    0.000182849   -0.000426391
     42        1           0.000569541    0.000600787    0.000204586
     43        1           0.000058592    0.000002618    0.000182704
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000600787 RMS     0.000151099
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Fri Jul  8 11:54:20 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001697526 RMS     0.000250499
 Search for a local minimum.
 Step number  13 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .25050D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -4.18D-04 DEPred=-5.37D-04 R= 7.77D-01
 TightC=F SS=  1.41D+00  RLast= 9.67D-01 DXNew= 3.0000D-01 2.9020D+00
 Trust test= 7.77D-01 RLast= 9.67D-01 DXMaxT set to 3.00D-01
 ITU=  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---   -0.00002   0.00044   0.00056   0.00115   0.00201
     Eigenvalues ---    0.00248   0.00299   0.00337   0.00379   0.00457
     Eigenvalues ---    0.00696   0.00753   0.00800   0.01201   0.01224
     Eigenvalues ---    0.01309   0.01401   0.01548   0.01860   0.01919
     Eigenvalues ---    0.01930   0.02141   0.02229   0.02574   0.02680
     Eigenvalues ---    0.03221   0.03342   0.03714   0.03895   0.04115
     Eigenvalues ---    0.04124   0.04160   0.04241   0.04285   0.04354
     Eigenvalues ---    0.04390   0.04435   0.04567   0.04603   0.04656
     Eigenvalues ---    0.04863   0.05094   0.05135   0.05297   0.05325
     Eigenvalues ---    0.05436   0.05505   0.05819   0.06107   0.06192
     Eigenvalues ---    0.06442   0.06464   0.06666   0.06734   0.06891
     Eigenvalues ---    0.07037   0.07148   0.07204   0.07602   0.08061
     Eigenvalues ---    0.08307   0.09024   0.09555   0.09760   0.10293
     Eigenvalues ---    0.10338   0.10396   0.10606   0.11477   0.12180
     Eigenvalues ---    0.13291   0.13792   0.15857   0.16844   0.17597
     Eigenvalues ---    0.20006   0.21247   0.21990   0.23355   0.23832
     Eigenvalues ---    0.24427   0.24979   0.25442   0.25881   0.26288
     Eigenvalues ---    0.26914   0.28570   0.29552   0.30256   0.31008
     Eigenvalues ---    0.32122   0.32626   0.33783   0.35496   0.35706
     Eigenvalues ---    0.35990   0.36017   0.36307   0.36455   0.36510
     Eigenvalues ---    0.36655   0.36762   0.36864   0.36994   0.37018
     Eigenvalues ---    0.37141   0.37386   0.37686   0.39999   0.45613
     Eigenvalues ---    0.46611   0.47606   0.53112   0.53969   0.54236
     Eigenvalues ---    0.55319   0.55644   0.56578   0.56962   0.57864
     Eigenvalues ---    0.87427   0.89857   1.60306
 Eigenvalue     1 is  -2.17D-05 should be greater than     0.000000 Eigenvector:
                         D132      D131       D19       D18       D13
   1                    0.37580   0.34193   0.17605   0.17535   0.17201
                          D12       D17       D16       D15       D11
   1                    0.17132   0.16487   0.16451   0.16382   0.16083
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.27659936D-04 EMin=-2.16709569D-05
 Quintic linear search produced a step of -0.15051.
 Iteration  1 RMS(Cart)=  0.06055404 RMS(Int)=  0.00099693
 Iteration  2 RMS(Cart)=  0.00146628 RMS(Int)=  0.00002555
 Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00002554
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002554
 ITry= 1 IFail=0 DXMaxC= 3.85D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84316   0.00025   0.00013  -0.00068  -0.00055   2.84261
    R2        2.45348  -0.00013   0.00021   0.00025   0.00046   2.45394
    R3        2.30068   0.00029  -0.00019   0.00006  -0.00013   2.30055
    R4        2.94027   0.00015  -0.00025   0.00033   0.00008   2.94035
    R5        2.81513   0.00069   0.00041  -0.00024   0.00017   2.81530
    R6        2.04785  -0.00025  -0.00001   0.00003   0.00002   2.04787
    R7        2.89540   0.00007  -0.00013   0.00045   0.00033   2.89573
    R8        2.04574   0.00008   0.00015  -0.00005   0.00009   2.04583
    R9        2.04755   0.00003  -0.00019   0.00017  -0.00003   2.04753
   R10        2.86175   0.00002  -0.00002   0.00037   0.00035   2.86211
   R11        2.04654   0.00000   0.00002  -0.00005  -0.00003   2.04651
   R12        2.05140   0.00004   0.00003   0.00001   0.00005   2.05145
   R13        2.83227  -0.00007   0.00029   0.00042   0.00071   2.83298
   R14        2.04293   0.00001   0.00002   0.00026   0.00028   2.04320
   R15        2.04675  -0.00002   0.00001   0.00003   0.00004   2.04679
   R16        1.96261  -0.00017   0.00015   0.00050   0.00065   1.96326
   R17        1.91593   0.00018   0.00000   0.00021   0.00020   1.91613
   R18        1.81682  -0.00006   0.00001  -0.00015  -0.00014   1.81669
   R19        3.79297   0.00039  -0.00061   0.00277   0.00216   3.79513
   R20        2.83338  -0.00015   0.00003   0.00012   0.00015   2.83353
   R21        2.30092  -0.00020   0.00011   0.00007   0.00018   2.30110
   R22        2.46428   0.00005  -0.00016   0.00011  -0.00005   2.46422
   R23        2.78354  -0.00011  -0.00005   0.00036   0.00029   2.78383
   R24        2.87994   0.00011  -0.00044   0.00174   0.00129   2.88123
   R25        2.05903  -0.00007   0.00010  -0.00012  -0.00002   2.05901
   R26        1.82059   0.00001   0.00001  -0.00009  -0.00007   1.82052
   R27        2.80324   0.00007   0.00048  -0.00086  -0.00038   2.80286
   R28        1.91731   0.00000  -0.00005   0.00022   0.00017   1.91748
   R29        3.79470   0.00019  -0.00033   0.00158   0.00125   3.79595
   R30        2.92002  -0.00006   0.00075  -0.00267  -0.00190   2.91812
   R31        2.04427   0.00001   0.00003   0.00014   0.00016   2.04444
   R32        2.04800   0.00006  -0.00001   0.00003   0.00002   2.04802
   R33        2.92054  -0.00001  -0.00081   0.00165   0.00085   2.92139
   R34        2.04832   0.00005  -0.00007   0.00030   0.00024   2.04856
   R35        2.04859   0.00007   0.00009   0.00000   0.00009   2.04868
   R36        2.05245  -0.00002   0.00027  -0.00053  -0.00027   2.05218
   R37        2.04630   0.00000  -0.00001   0.00006   0.00005   2.04636
   R38        4.26065  -0.00002   0.00087   0.00032   0.00120   4.26184
   R39        3.87568   0.00014  -0.00032  -0.00305  -0.00338   3.87230
   R40        1.81173  -0.00008   0.00003   0.00025   0.00028   1.81201
   R41        1.81117  -0.00002   0.00003   0.00031   0.00034   1.81150
   R42        1.80596   0.00002   0.00006  -0.00011  -0.00005   1.80591
   R43        1.81897  -0.00027  -0.00006  -0.00037  -0.00043   1.81855
   R44        3.33879  -0.00001  -0.00199  -0.01436  -0.01635   3.32244
    A1        2.06969  -0.00104  -0.00099  -0.00225  -0.00323   2.06646
    A2        2.11450   0.00170   0.00109   0.00221   0.00331   2.11782
    A3        2.09850  -0.00065  -0.00003   0.00003   0.00001   2.09851
    A4        1.97465  -0.00007   0.00268  -0.00031   0.00236   1.97701
    A5        1.92998   0.00073   0.00076   0.00394   0.00471   1.93470
    A6        1.89897  -0.00041  -0.00195  -0.00227  -0.00422   1.89474
    A7        1.84045  -0.00037   0.00053  -0.00069  -0.00013   1.84032
    A8        1.93552   0.00003  -0.00111  -0.00179  -0.00291   1.93261
    A9        1.88186   0.00012  -0.00101   0.00136   0.00035   1.88221
   A10        1.82922   0.00019  -0.00043   0.00077   0.00036   1.82958
   A11        1.89471   0.00003   0.00002   0.00060   0.00061   1.89532
   A12        1.95432  -0.00012   0.00040  -0.00084  -0.00045   1.95387
   A13        1.94551  -0.00008  -0.00007   0.00031   0.00023   1.94575
   A14        1.95604  -0.00006   0.00020  -0.00134  -0.00114   1.95490
   A15        1.88383   0.00004  -0.00012   0.00054   0.00042   1.88426
   A16        1.81728   0.00003  -0.00020   0.00070   0.00051   1.81780
   A17        1.95498   0.00002  -0.00004  -0.00004  -0.00009   1.95489
   A18        1.93391  -0.00007  -0.00002  -0.00041  -0.00043   1.93349
   A19        1.94767  -0.00010  -0.00017  -0.00015  -0.00033   1.94734
   A20        1.91989   0.00012   0.00041   0.00042   0.00083   1.92072
   A21        1.88999   0.00000   0.00003  -0.00047  -0.00045   1.88954
   A22        1.78419  -0.00005   0.00017  -0.00036  -0.00018   1.78400
   A23        2.01137   0.00006   0.00030  -0.00049  -0.00019   2.01118
   A24        1.96327  -0.00003  -0.00040   0.00084   0.00044   1.96371
   A25        1.89697  -0.00005  -0.00013  -0.00022  -0.00036   1.89661
   A26        1.88113   0.00011   0.00042   0.00096   0.00138   1.88251
   A27        1.91730  -0.00004  -0.00030  -0.00061  -0.00091   1.91639
   A28        1.85869   0.00021   0.00022  -0.00101  -0.00077   1.85792
   A29        1.96314   0.00034   0.00176   0.00211   0.00386   1.96700
   A30        1.94449  -0.00006  -0.00115   0.00339   0.00224   1.94673
   A31        1.88772  -0.00079  -0.00073  -0.00388  -0.00461   1.88311
   A32        1.95493   0.00004   0.00001  -0.00007  -0.00007   1.95486
   A33        1.85580   0.00024  -0.00008  -0.00071  -0.00080   1.85500
   A34        2.00605  -0.00018  -0.00003   0.00038   0.00035   2.00641
   A35        2.30974  -0.00142  -0.00047   0.00243   0.00196   2.31170
   A36        2.10828  -0.00025  -0.00009   0.00022   0.00013   2.10840
   A37        2.00574   0.00006   0.00030  -0.00007   0.00024   2.00598
   A38        2.16818   0.00020  -0.00023  -0.00012  -0.00035   2.16783
   A39        1.90373  -0.00020   0.00022  -0.00030  -0.00012   1.90361
   A40        2.11058  -0.00002   0.00100  -0.00023   0.00074   2.11132
   A41        1.83231   0.00020  -0.00015  -0.00167  -0.00181   1.83050
   A42        1.82311   0.00018  -0.00126   0.00516   0.00394   1.82705
   A43        1.87084  -0.00004   0.00032  -0.00155  -0.00123   1.86961
   A44        1.91262  -0.00013  -0.00015  -0.00165  -0.00180   1.91082
   A45        1.93844   0.00010  -0.00040  -0.00011  -0.00050   1.93794
   A46        1.79741  -0.00004   0.00080  -0.00095  -0.00008   1.79734
   A47        1.87434  -0.00015  -0.00030   0.00280   0.00248   1.87683
   A48        1.95756   0.00030   0.00023  -0.00168  -0.00149   1.95607
   A49        1.85283   0.00007  -0.00017   0.00100   0.00082   1.85365
   A50        2.21685  -0.00031  -0.00005  -0.00099  -0.00107   2.21578
   A51        1.74130   0.00012  -0.00072   0.00098   0.00027   1.74157
   A52        1.83377   0.00001   0.00050  -0.00120  -0.00055   1.83322
   A53        1.90765   0.00003  -0.00100   0.00143   0.00038   1.90803
   A54        1.88891  -0.00008   0.00051  -0.00067  -0.00019   1.88872
   A55        1.99181   0.00000  -0.00057  -0.00058  -0.00119   1.99061
   A56        1.94403   0.00001   0.00055   0.00021   0.00073   1.94476
   A57        1.89445   0.00003   0.00002   0.00077   0.00081   1.89526
   A58        1.84281   0.00013  -0.00011   0.00119   0.00125   1.84405
   A59        1.94151  -0.00007   0.00105  -0.00368  -0.00267   1.93884
   A60        1.92450  -0.00005  -0.00077   0.00160   0.00079   1.92529
   A61        1.93335  -0.00001   0.00146  -0.00201  -0.00060   1.93276
   A62        1.94462  -0.00007  -0.00188   0.00226   0.00033   1.94495
   A63        1.87801   0.00008   0.00021   0.00061   0.00084   1.87885
   A64        1.78529  -0.00015  -0.00170   0.00358   0.00200   1.78729
   A65        1.92272   0.00003  -0.00068   0.00288   0.00216   1.92488
   A66        1.95507   0.00007   0.00141  -0.00461  -0.00323   1.95184
   A67        1.93935  -0.00002   0.00047   0.00099   0.00144   1.94080
   A68        1.97320   0.00010  -0.00001  -0.00122  -0.00127   1.97192
   A69        1.88752  -0.00003   0.00041  -0.00132  -0.00088   1.88664
   A70        2.81377   0.00066   0.00043   0.00366   0.00410   2.81787
   A71        1.63876  -0.00028  -0.00099   0.00072  -0.00032   1.63845
   A72        1.53160   0.00020   0.00279  -0.00242   0.00037   1.53198
   A73        1.64426   0.00000  -0.00076  -0.00171  -0.00243   1.64183
   A74        1.59666  -0.00017  -0.00090  -0.00340  -0.00423   1.59244
   A75        2.73311   0.00001  -0.00036   0.01646   0.01610   2.74921
   A76        2.07868  -0.00011  -0.00273  -0.00934  -0.01216   2.06652
   A77        2.06853   0.00039  -0.00054  -0.00381  -0.00446   2.06407
   A78        1.86996  -0.00024  -0.00073  -0.00338  -0.00425   1.86571
   A79        1.86348   0.00014  -0.00078   0.00178   0.00101   1.86448
   A80        2.11137  -0.00007  -0.00205   0.01084   0.00881   2.12018
   A81        2.00365   0.00019  -0.00292   0.00648   0.00358   2.00723
   A82        2.77611  -0.00041   0.00658   0.02548   0.03206   2.80817
    D1        1.31569  -0.00020  -0.00513  -0.01263  -0.01776   1.29793
    D2       -2.90751  -0.00022  -0.00213  -0.01101  -0.01313  -2.92064
    D3       -0.84378   0.00011  -0.00409  -0.00842  -0.01252  -0.85630
    D4       -1.79225  -0.00044  -0.00915  -0.01209  -0.02124  -1.81349
    D5        0.26773  -0.00045  -0.00614  -0.01047  -0.01661   0.25113
    D6        2.33146  -0.00013  -0.00811  -0.00788  -0.01599   2.31547
    D7        0.07233  -0.00015  -0.00239  -0.00372  -0.00612   0.06621
    D8       -3.10260   0.00013   0.00159  -0.00421  -0.00262  -3.10521
    D9       -3.02727  -0.00020   0.01177   0.00358   0.01534  -3.01193
   D10        0.14852  -0.00043   0.00769   0.00417   0.01186   0.16038
   D11        2.07405   0.00039  -0.00202   0.01501   0.01298   2.08704
   D12       -2.12843   0.00041  -0.00232   0.01607   0.01375  -2.11468
   D13       -0.05040   0.00041  -0.00221   0.01662   0.01440  -0.03600
   D14       -0.03741  -0.00023  -0.00492   0.01080   0.00588  -0.03153
   D15        2.04329  -0.00021  -0.00522   0.01186   0.00665   2.04994
   D16       -2.16187  -0.00021  -0.00511   0.01240   0.00730  -2.15457
   D17       -2.06986  -0.00017  -0.00347   0.01047   0.00699  -2.06287
   D18        0.01084  -0.00015  -0.00377   0.01153   0.00776   0.01860
   D19        2.08887  -0.00015  -0.00366   0.01207   0.00841   2.09727
   D20       -2.54114   0.00006   0.00048  -0.01108  -0.01060  -2.55175
   D21       -0.47620  -0.00058   0.00072  -0.01526  -0.01455  -0.49075
   D22        1.60564  -0.00009   0.00101  -0.01237  -0.01136   1.59428
   D23       -0.40078   0.00017   0.00452  -0.00965  -0.00513  -0.40591
   D24        1.66416  -0.00048   0.00476  -0.01383  -0.00907   1.65509
   D25       -2.53718   0.00002   0.00505  -0.01094  -0.00588  -2.54307
   D26        1.66791   0.00006   0.00302  -0.01141  -0.00840   1.65951
   D27       -2.55034  -0.00058   0.00325  -0.01559  -0.01234  -2.56268
   D28       -0.46849  -0.00008   0.00354  -0.01270  -0.00916  -0.47765
   D29        0.45281   0.00018   0.00361  -0.00801  -0.00440   0.44841
   D30        2.55999   0.00009   0.00326  -0.00778  -0.00452   2.55547
   D31       -1.61058   0.00006   0.00325  -0.00870  -0.00545  -1.61603
   D32       -1.59342   0.00008   0.00387  -0.00931  -0.00545  -1.59887
   D33        0.51377  -0.00001   0.00352  -0.00909  -0.00557   0.50820
   D34        2.62638  -0.00005   0.00351  -0.01001  -0.00650   2.61988
   D35        2.57613   0.00013   0.00394  -0.00929  -0.00535   2.57078
   D36       -1.59987   0.00003   0.00358  -0.00906  -0.00548  -1.60535
   D37        0.51275   0.00000   0.00357  -0.00998  -0.00641   0.50634
   D38       -0.69506  -0.00004  -0.00100   0.00239   0.00139  -0.69367
   D39       -2.74908   0.00002  -0.00110   0.00314   0.00203  -2.74705
   D40        1.31788   0.00005  -0.00059   0.00367   0.00309   1.32097
   D41       -2.80714  -0.00004  -0.00074   0.00210   0.00135  -2.80578
   D42        1.42203   0.00003  -0.00084   0.00284   0.00200   1.42403
   D43       -0.79420   0.00005  -0.00032   0.00338   0.00305  -0.79114
   D44        1.37794  -0.00004  -0.00093   0.00251   0.00157   1.37951
   D45       -0.67609   0.00002  -0.00103   0.00325   0.00222  -0.67386
   D46       -2.89231   0.00005  -0.00052   0.00379   0.00328  -2.88903
   D47        0.68572  -0.00005  -0.00237   0.00470   0.00233   0.68805
   D48       -1.42817  -0.00014  -0.00418   0.00488   0.00069  -1.42748
   D49        2.81552   0.00004  -0.00364   0.00819   0.00455   2.82007
   D50        2.81977  -0.00003  -0.00200   0.00384   0.00184   2.82162
   D51        0.70588  -0.00012  -0.00381   0.00401   0.00020   0.70609
   D52       -1.33361   0.00006  -0.00326   0.00732   0.00406  -1.32955
   D53       -1.38628  -0.00004  -0.00218   0.00352   0.00134  -1.38494
   D54        2.78302  -0.00013  -0.00399   0.00370  -0.00030   2.78272
   D55        0.74352   0.00005  -0.00345   0.00701   0.00356   0.74708
   D56       -2.57075   0.00004   0.05119  -0.04098   0.01020  -2.56056
   D57       -0.52297   0.00000   0.05201  -0.04346   0.00856  -0.51442
   D58        1.57959  -0.00024   0.05160  -0.04600   0.00560   1.58519
   D59       -3.07303  -0.00046  -0.01055  -0.02729  -0.03784  -3.11087
   D60        1.19637  -0.00050  -0.00530  -0.02914  -0.03445   1.16193
   D61       -1.53714  -0.00051  -0.00512  -0.04551  -0.05062  -1.58777
   D62        0.43945  -0.00022   0.00262   0.01070   0.01331   0.45275
   D63        2.55139  -0.00018   0.00182   0.01743   0.01926   2.57065
   D64       -1.56072  -0.00018   0.00222   0.01347   0.01569  -1.54503
   D65       -2.74786  -0.00005   0.00235   0.01130   0.01364  -2.73422
   D66       -0.63592   0.00000   0.00156   0.01803   0.01960  -0.61632
   D67        1.53516  -0.00001   0.00196   0.01407   0.01602   1.55119
   D68       -3.07984  -0.00008  -0.00019  -0.00416  -0.00435  -3.08419
   D69        0.01426   0.00009  -0.00046  -0.00353  -0.00399   0.01027
   D70        3.07369  -0.00016   0.00129  -0.00496  -0.00366   3.07004
   D71        1.12226  -0.00016   0.00125  -0.00671  -0.00547   1.11679
   D72       -0.77380  -0.00036   0.00215  -0.00857  -0.00642  -0.78023
   D73        0.79433  -0.00012   0.00076  -0.00797  -0.00717   0.78716
   D74       -1.15711  -0.00012   0.00073  -0.00972  -0.00898  -1.16609
   D75       -3.05317  -0.00032   0.00163  -0.01158  -0.00994  -3.06310
   D76       -1.23443  -0.00004   0.00139  -0.00785  -0.00645  -1.24087
   D77        3.09732  -0.00004   0.00135  -0.00960  -0.00826   3.08906
   D78        1.20126  -0.00024   0.00225  -0.01145  -0.00921   1.19205
   D79       -2.78633   0.00023  -0.00932   0.02469   0.01536  -2.77097
   D80       -0.72308   0.00014  -0.00997   0.02903   0.01907  -0.70401
   D81        1.37870   0.00016  -0.00897   0.02628   0.01729   1.39598
   D82       -0.63567   0.00009  -0.00944   0.02868   0.01922  -0.61646
   D83        1.42757   0.00001  -0.01009   0.03302   0.02292   1.45050
   D84       -2.75383   0.00003  -0.00909   0.03026   0.02114  -2.73269
   D85        1.36383   0.00008  -0.00977   0.02878   0.01900   1.38283
   D86       -2.85611  -0.00001  -0.01043   0.03312   0.02271  -2.83340
   D87       -0.75433   0.00001  -0.00943   0.03036   0.02092  -0.73341
   D88       -0.62100   0.00014   0.00850  -0.01642  -0.00792  -0.62892
   D89       -2.76545   0.00012   0.00943  -0.01580  -0.00639  -2.77184
   D90        1.45754   0.00012   0.00967  -0.01714  -0.00746   1.45008
   D91        1.34628  -0.00001   0.00844  -0.01334  -0.00490   1.34138
   D92       -0.79817  -0.00003   0.00936  -0.01272  -0.00336  -0.80154
   D93       -2.85836  -0.00004   0.00961  -0.01406  -0.00444  -2.86280
   D94       -2.91082   0.00001   0.00721  -0.01165  -0.00445  -2.91527
   D95        1.22791  -0.00001   0.00813  -0.01103  -0.00291   1.22500
   D96       -0.83228  -0.00002   0.00838  -0.01237  -0.00399  -0.83626
   D97        0.59387  -0.00016  -0.00042  -0.02841  -0.02884   0.56503
   D98        2.60683  -0.00016  -0.00571  -0.02618  -0.03191   2.57492
   D99       -0.93126  -0.00020  -0.00646  -0.01048  -0.01695  -0.94821
   D100       2.82189  -0.00018   0.00117  -0.03320  -0.03202   2.78987
   D101      -1.44833  -0.00018  -0.00412  -0.03098  -0.03509  -1.48342
   D102       1.29676  -0.00021  -0.00488  -0.01527  -0.02013   1.27664
   D103      -1.38585  -0.00016   0.00022  -0.03149  -0.03127  -1.41712
   D104       0.62711  -0.00016  -0.00507  -0.02926  -0.03434   0.59277
   D105      -2.91098  -0.00019  -0.00583  -0.01356  -0.01938  -2.93035
   D106       0.22341  -0.00005  -0.01432   0.03427   0.01996   0.24337
   D107      -1.87498  -0.00008  -0.01660   0.03799   0.02138  -1.85360
   D108       2.32605  -0.00009  -0.01703   0.03854   0.02153   2.34757
   D109       2.31270  -0.00001  -0.01554   0.03490   0.01939   2.33210
   D110       0.21432  -0.00003  -0.01781   0.03862   0.02081   0.23513
   D111      -1.86784  -0.00005  -0.01825   0.03917   0.02095  -1.84689
   D112      -1.81783   0.00003  -0.01551   0.03565   0.02014  -1.79769
   D113       2.36697   0.00001  -0.01779   0.03937   0.02156   2.38853
   D114       0.28481  -0.00001  -0.01822   0.03992   0.02170   0.30651
   D115       0.24349  -0.00007   0.01426  -0.03783  -0.02358   0.21991
   D116      -1.80791  -0.00001   0.01577  -0.04359  -0.02784  -1.83575
   D117       2.34913  -0.00003   0.01489  -0.04173  -0.02684   2.32228
   D118       2.34721  -0.00008   0.01626  -0.04263  -0.02635   2.32086
   D119       0.29581  -0.00003   0.01777  -0.04839  -0.03062   0.26519
   D120      -1.83033  -0.00005   0.01689  -0.04653  -0.02962  -1.85995
   D121      -1.84594  -0.00004   0.01625  -0.04172  -0.02547  -1.87141
   D122       2.38585   0.00001   0.01776  -0.04747  -0.02973   2.35612
   D123       0.25970  -0.00001   0.01688  -0.04562  -0.02874   0.23097
   D124       2.00683  -0.00037  -0.02378  -0.01062  -0.03436   1.97246
   D125      -0.32036  -0.00032  -0.01855   0.01192  -0.00664  -0.32700
   D126      -1.46249   0.00029  -0.02337  -0.00671  -0.03005  -1.49254
   D127       2.49351   0.00035  -0.01814   0.01583  -0.00233   2.49117
   D128       0.35543  -0.00012  -0.02767  -0.00925  -0.03692   0.31851
   D129      -1.97176  -0.00006  -0.02244   0.01329  -0.00920  -1.98095
   D130      -2.39106  -0.00022   0.00625  -0.02355  -0.01728  -2.40834
   D131      -0.67706  -0.00012  -0.03654   0.12231   0.08578  -0.59128
   D132      -2.95285  -0.00050  -0.02984   0.09966   0.06981  -2.88305
         Item               Value     Threshold  Converged?
 Maximum Force            0.001698     0.000450     NO 
 RMS     Force            0.000250     0.000300     YES
 Maximum Displacement     0.385163     0.001800     NO 
 RMS     Displacement     0.060499     0.001200     NO 
 Predicted change in Energy=-5.942813D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 11:54:20 2022, MaxMem=  1073741824 cpu:         3.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.167758   -1.192311   -0.390616
      2          6           0        3.588116   -0.796343   -0.093057
      3          6           0        4.348444   -0.253138   -1.337190
      4          6           0        4.745943    1.177860   -0.959899
      5          6           0        4.812316    1.157053    0.553065
      6          7           0        3.632742    0.303706    0.910627
      7          8           0        1.958041   -2.292594   -1.047637
      8          8           0        1.231291   -0.489957   -0.056278
      9          1           0        5.694964    1.463837   -1.396234
     10          1           0        3.992574    1.886505   -1.289656
     11          1           0        5.218481   -0.874241   -1.508385
     12          1           0        3.736124   -0.282271   -2.230608
     13          1           0        4.701083    2.119717    1.032579
     14          1           0        5.703168    0.663947    0.922348
     15          1           0        4.103537   -1.651416    0.328330
     16          1           0        2.747844   -2.803700   -1.245565
     17          6           0       -2.107871    1.836528    0.600883
     18          6           0       -3.083575    0.966999   -0.134133
     19          8           0       -0.982267    1.441781    0.845739
     20          8           0       -2.545937    3.029661    0.892391
     21          1           0       -1.859580    3.555929    1.316720
     22          7           0       -2.730405   -0.446004    0.086836
     23          6           0       -3.823455   -1.174277   -0.602195
     24          1           0       -2.842398   -0.637876    1.076902
     25          6           0       -5.087718   -0.321125   -0.360688
     26          1           0       -3.887954   -2.179635   -0.207817
     27          1           0       -3.580116   -1.231757   -1.656725
     28          6           0       -4.577783    1.042368    0.159653
     29          1           0       -5.741241   -0.789445    0.366467
     30          1           0       -5.647868   -0.209243   -1.282108
     31          1           0       -4.746926    1.143316    1.227606
     32          1           0       -5.043623    1.885064   -0.335823
     33          1           0       -2.909306    1.180100   -1.188366
     34         29           0       -0.756936   -0.769392   -0.102471
     35         17           0       -0.715588   -2.414243    1.439930
     36          8           0       -0.752166    0.076762   -1.968737
     37          8           0        1.748952    2.320530    0.989337
     38          1           0       -0.971944   -0.476067   -2.720748
     39          1           0        0.004038    0.607443   -2.224588
     40          1           0        1.915767    3.015396    1.623840
     41          1           0        0.805690    2.132926    1.023198
     42          1           0        2.785170    0.903982    0.885526
     43          1           0        3.697582   -0.057270    1.855950
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504244   0.000000
     3  C    2.556059   1.555968   0.000000
     4  C    3.548073   2.447336   1.532354   0.000000
     5  C    3.661111   2.394138   2.403514   1.514562   0.000000
     6  N    2.465255   1.489793   2.423838   2.345682   1.499149
     7  O    1.298568   2.409800   3.155510   4.452430   4.754913
     8  O    1.217397   2.376942   3.378382   3.993860   3.988444
     9  H    4.528528   3.353429   2.182797   1.082965   2.161701
    10  H    3.690167   2.965318   2.169557   1.085580   2.144691
    11  H    3.264580   2.160396   1.082608   2.176062   2.922447
    12  H    2.583314   2.203475   1.083504   2.183212   3.313409
    13  H    4.405990   3.318004   3.372032   2.204331   1.081216
    14  H    4.203415   2.763501   2.789594   2.173301   1.083116
    15  H    2.115396   1.083685   2.188404   3.174432   2.905232
    16  H    1.914161   2.462482   3.012587   4.463947   4.815048
    17  C    5.332724   6.313306   7.057396   7.060074   6.953630
    18  C    5.683740   6.900907   7.626991   7.875766   7.928017
    19  O    4.288319   5.174838   6.004533   6.011853   5.808953
    20  O    6.456786   7.296302   7.954892   7.748010   7.600375
    21  H    6.456023   7.113869   7.751890   7.380456   7.131057
    22  N    4.977644   6.330783   7.223237   7.721940   7.725271
    23  C    5.994976   7.438646   8.256431   8.893541   9.019217
    24  H    5.250017   6.537999   7.595004   8.064017   7.879774
    25  C    7.307654   8.692961   9.486799   9.965285  10.051400
    26  H    6.138393   7.603834   8.533764   9.294222   9.349178
    27  H    5.885800   7.349707   7.995115   8.695692   9.001250
    28  C    7.127335   8.374164   9.143107   9.391678   9.399037
    29  H    7.955360   9.340670  10.246552  10.752235  10.733185
    30  H    7.927496   9.330699   9.996561  10.490909  10.707478
    31  H    7.475738   8.659062   9.552697   9.741711   9.583022
    32  H    7.840744   9.041892   9.684296   9.834897   9.922684
    33  H    5.660505   6.879136   7.399409   7.658657   7.915590
    34  Cu   2.969129   4.345146   5.277875   5.899885   5.929376
    35  Cl   3.627354   4.846598   6.166619   6.963525   6.640663
    36  O    3.553445   4.808174   5.150137   5.697313   6.204030
    37  O    3.797331   3.777433   4.335188   3.753288   3.305785
    38  H    3.974953   5.272712   5.501860   6.207277   6.844166
    39  H    3.359204   4.399961   4.516851   4.940696   5.580051
    40  H    4.671866   4.502648   5.036758   4.249958   3.604164
    41  H    3.861516   4.191484   4.880148   4.513360   4.150471
    42  H    2.530648   2.119776   2.953510   2.706516   2.069758
    43  H    2.945461   2.087305   3.264679   3.248632   2.101124
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.657895   0.000000
     8  O    2.707725   2.181848   0.000000
     9  H    3.304583   5.310073   5.053432   0.000000
    10  H    2.734224   4.654327   3.846229   1.757310   0.000000
    11  H    3.123099   3.585315   4.260749   2.388769   3.028599
    12  H    3.197095   2.932984   3.323407   2.753565   2.377971
    13  H    2.110478   5.596433   4.476099   2.705016   2.439088
    14  H    2.101565   5.162166   4.720900   2.452695   3.051843
    15  H    2.093614   2.628221   3.121972   3.900200   3.891924
    16  H    3.884352   0.961350   3.011270   5.188457   4.852764
    17  C    5.949800   6.024858   4.122426   8.062978   6.386867
    18  C    6.829377   6.072671   4.554870   8.882707   7.228596
    19  O    4.753708   5.116233   3.073286   7.043603   5.432011
    20  O    6.753313   7.237122   5.249298   8.694944   6.987150
    21  H    6.395895   7.373577   5.273310   8.295065   6.620263
    22  N    6.459902   5.165119   3.964523   8.765490   7.248019
    23  C    7.750352   5.905485   5.129988   9.909109   8.422072
    24  H    6.545355   5.504178   4.230947   9.133463   7.660936
    25  C    8.834766   7.348559   6.328589  10.978373   9.390864
    26  H    7.998673   5.907090   5.393017  10.320830   8.933453
    27  H    7.808602   5.671644   5.124581   9.662359   8.197800
    28  C    8.277820   7.436163   6.011654  10.398449   8.732931
    29  H    9.453182   7.971079   6.991753  11.788604  10.229888
    30  H    9.549918   7.889562   6.993160  11.466126   9.865614
    31  H    8.427589   7.870121   6.328903  10.771273   9.125119
    32  H    8.906944   8.184303   6.715163  10.799035   9.086399
    33  H    6.926198   5.980842   4.606001   8.611455   6.938675
    34  Cu   4.631111   3.253396   2.008299   6.948967   5.569654
    35  Cl   5.155132   3.653913   3.119591   8.011148   6.936415
    36  O    5.250682   3.715844   2.812965   6.619458   5.123366
    37  O    2.760876   5.047167   3.043044   4.689977   3.227387
    38  H    5.915917   3.831956   3.457433   7.068608   5.681215
    39  H    4.805135   3.689655   2.722500   5.814311   4.291680
    40  H    3.287847   5.942502   3.946999   5.080405   3.751797
    41  H    3.369116   5.020110   2.868087   5.496029   3.945408
    42  H    1.038913   3.826141   2.290109   3.739888   2.674807
    43  H    1.013974   4.056291   3.150623   4.108528   3.709464
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751975   0.000000
    13  H    3.960805   4.165222   0.000000
    14  H    2.917088   3.834804   1.770760   0.000000
    15  H    2.284868   2.925356   3.882585   2.876210   0.000000
    16  H    3.145781   2.881772   5.765858   5.045629   2.375460
    17  C    8.091521   6.830734   6.828500   7.905101   7.128929
    18  C    8.614108   7.243216   7.955556   8.855216   7.663194
    19  O    7.025321   5.890627   5.726690   6.730969   5.975030
    20  O    9.016117   7.757984   7.305269   8.581681   8.151451
    21  H    8.815133   7.656841   6.722034   8.106433   7.978228
    22  N    8.118676   6.871197   7.918609   8.547235   6.943637
    23  C    9.092185   7.784256   9.283891   9.821398   7.995670
    24  H    8.468610   7.371773   8.031836   8.645539   7.059294
    25  C   10.384647   9.019884  10.184279  10.911452   9.312550
    26  H    9.291000   8.112844   9.684759  10.067416   8.026854
    27  H    8.807107   7.399881   9.329683   9.819607   7.947016
    28  C   10.120402   8.751518   9.381899  10.316146   9.091217
    29  H   11.119252   9.839841  10.860436  11.549713   9.882515
    30  H   10.889030   9.432089  10.857376  11.596039   9.988156
    31  H   10.529270   9.271121   9.500330  10.465536   9.324694
    32  H   10.691092   9.239671   9.843114  10.888877   9.829462
    33  H    8.389496   6.883788   7.983326   8.882355   7.713482
    34  Cu   6.139479   4.995382   6.278954   6.696093   4.958604
    35  Cl   6.802745   6.151088   7.075524   7.137477   5.004150
    36  O    6.063412   4.510236   6.551297   7.097500   5.642780
    37  O    5.336929   4.592545   2.959269   4.287725   4.664478
    38  H    6.320580   4.737478   7.280714   7.689532   6.036458
    39  H    5.467975   3.836677   5.912558   6.510490   5.331577
    40  H    5.987322   5.389348   2.984932   4.512850   5.314491
    41  H    5.909712   5.000787   3.895427   5.114036   5.067532
    42  H    3.848881   3.467246   2.273842   2.928086   2.928927
    43  H    3.781445   4.092929   2.534605   2.326832   2.244934
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.965562   0.000000
    18  C    7.032702   1.499442   0.000000
    19  O    6.025893   1.217688   2.366656   0.000000
    20  O    8.162296   1.304012   2.365878   2.229036   0.000000
    21  H    8.260662   1.878939   3.210248   2.336904   0.963379
    22  N    6.111075   2.421104   1.473138   2.682471   3.572562
    23  C    6.800803   3.668184   2.313346   4.124636   4.641006
    24  H    6.429265   2.624652   2.024944   2.799731   3.684123
    25  C    8.266935   3.802575   2.393154   4.627962   4.388465
    26  H    6.745382   4.466795   3.248656   4.761055   5.490741
    27  H    6.533232   4.083953   2.720179   4.489872   5.072200
    28  C    8.392358   2.631699   1.524680   3.682116   2.935070
    29  H    8.872453   4.489105   3.224731   5.277869   5.007209
    30  H    8.787521   4.501379   3.045816   5.387155   4.984067
    31  H    8.824233   2.799631   2.156886   3.795729   2.918050
    32  H    9.138878   3.081950   2.173778   4.252905   3.009493
    33  H    6.919340   2.067512   1.089582   2.814167   2.807573
    34  Cu   4.210529   3.018369   2.903326   2.416436   4.315447
    35  Cl   4.399877   4.550989   4.417899   3.910639   5.769408
    36  O    4.590218   3.396714   3.097380   3.136479   4.485899
    37  O    5.678935   3.906435   5.142717   2.872695   4.354117
    38  H    4.629348   4.203767   3.637582   4.049454   5.274690
    39  H    4.485850   3.735518   3.746016   3.331040   4.699476
    40  H    6.541232   4.315765   5.681532   3.388260   4.521285
    41  H    5.769708   2.958892   4.221988   1.925088   3.471980
    42  H    4.276663   4.989240   5.956999   3.805837   5.739274
    43  H    4.250210   6.234176   7.140983   5.016838   7.031295
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.276262   0.000000
    23  C    5.469359   1.483208   0.000000
    24  H    4.314098   1.014686   2.017317   0.000000
    25  C    5.316589   2.402665   1.544201   2.684857   0.000000
    26  H    6.271779   2.105283   1.081868   2.262899   2.217401
    27  H    5.892670   2.092707   1.083768   2.893033   2.186740
    28  C    3.878843   2.373470   2.462303   2.583820   1.545930
    29  H    5.903605   3.043235   2.182728   2.988475   1.084052
    30  H    5.939827   3.231355   2.173029   3.690436   1.084113
    31  H    3.763696   2.809564   3.093899   2.612008   2.187099
    32  H    3.957375   3.311117   3.304441   3.634063   2.206770
    33  H    3.608593   2.074213   2.592750   2.905332   2.772041
    34  Cu   4.683837   2.008730   3.133240   2.399452   4.361570
    35  Cl   6.080037   3.124790   3.920029   2.794743   5.170966
    36  O    4.911741   2.900361   3.586831   3.762406   4.641245
    37  O    3.828171   5.341615   6.767449   5.462630   7.452581
    38  H    5.774603   3.312947   3.620343   4.236382   4.746946
    39  H    4.970665   3.732239   4.522874   4.533526   5.501122
    40  H    3.826192   5.994212   7.446292   6.023759   8.007467
    41  H    3.035582   4.475670   5.916797   4.581351   6.532210
    42  H    5.365860   5.734277   7.085648   5.838106   8.064509
    43  H    6.650415   6.678315   7.991006   6.611759   9.064469
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758571   0.000000
    28  C    3.315449   3.076721   0.000000
    29  H    2.386861   2.993227   2.179896   0.000000
    30  H    2.851990   2.336980   2.188672   1.750186   0.000000
    31  H    3.720253   3.914305   1.085967   2.337903   2.989946
    32  H    4.227735   3.687982   1.082885   2.851821   2.376276
    33  H    3.634150   2.546841   2.149405   3.783711   3.072260
    34  Cu   3.435572   3.255738   4.236750   5.006356   5.062265
    35  Cl   3.582459   4.380989   5.338896   5.389757   6.049702
    36  O    4.245625   3.131593   4.483055   5.576232   4.951884
    37  O    7.311591   6.929599   6.507660   8.134058   8.140771
    38  H    4.209523   2.916466   4.858439   5.689929   4.899505
    39  H    5.194494   4.068327   5.183324   6.455470   5.787857
    40  H    8.001655   7.681480   6.942829   8.642197   8.720745
    41  H    6.491831   6.143157   5.560288   7.199573   7.242141
    42  H    7.432003   7.179226   7.399940   8.708433   8.778043
    43  H    8.142722   8.165978   8.518702   9.583633   9.859409
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755713   0.000000
    33  H    3.035642   2.403979   0.000000
    34  Cu   4.620344   5.047403   3.100384   0.000000
    35  Cl   5.380799   6.353678   4.963832   2.255270   0.000000
    36  O    5.226113   4.934873   2.545503   2.049134   4.222020
    37  O    6.605985   6.934317   5.267099   4.125426   5.356777
    38  H    5.697578   5.276493   2.973962   2.643415   4.597117
    39  H    5.897157   5.538830   3.144720   2.641616   4.803866
    40  H    6.932039   7.317857   5.878617   4.944503   6.036458
    41  H    5.643816   6.010228   4.427198   3.483157   4.812972
    42  H    7.543658   7.983998   6.066656   4.040153   4.855233
    43  H    8.552540   9.218742   7.379018   4.917851   5.020404
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.476638   0.000000
    38  H    0.958875   5.384140   0.000000
    39  H    0.958607   4.038404   1.540360   0.000000
    40  H    5.353508   0.955646   6.277311   4.925783   0.000000
    41  H    3.950494   0.962333   4.897342   3.676664   1.540063
    42  H    4.619941   1.758162   5.387546   4.182755   2.399800
    43  H    5.869110   3.194074   6.551796   5.543907   3.559496
                   41         42         43
    41  H    0.000000
    42  H    2.334009   0.000000
    43  H    3.722025   1.642627   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.89D-02
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237115   -1.171365    0.154617
      2          6           0       -3.642951   -0.711827   -0.119610
      3          6           0       -4.439093   -0.364528    1.171350
      4          6           0       -4.810194    1.114209    1.017310
      5          6           0       -4.826344    1.337854   -0.480562
      6          7           0       -3.643677    0.535790   -0.933817
      7          8           0       -2.059855   -2.365922    0.631999
      8          8           0       -1.283403   -0.438279   -0.032665
      9          1           0       -5.770460    1.340283    1.464069
     10          1           0       -4.061526    1.749453    1.480392
     11          1           0       -5.320209   -0.992182    1.212875
     12          1           0       -3.857168   -0.545914    2.067142
     13          1           0       -4.690064    2.363332   -0.794963
     14          1           0       -5.709049    0.923703   -0.952210
     15          1           0       -4.152153   -1.480356   -0.689217
     16          1           0       -2.860631   -2.890502    0.720133
     17          6           0        2.097741    1.914122   -0.201386
     18          6           0        3.040122    0.923468    0.414120
     19          8           0        0.977216    1.580499   -0.541802
     20          8           0        2.556586    3.132011   -0.282952
     21          1           0        1.889770    3.729701   -0.638231
     22          7           0        2.681099   -0.430281   -0.042608
     23          6           0        3.743631   -1.275869    0.553975
     24          1           0        2.824172   -0.462140   -1.046652
     25          6           0        5.023283   -0.413716    0.492838
     26          1           0        3.811673   -2.205600    0.004967
     27          1           0        3.464775   -1.498520    1.577312
     28          6           0        4.543933    1.023053    0.183288
     29          1           0        5.696179   -0.768640   -0.279437
     30          1           0        5.553476   -0.459669    1.437340
     31          1           0        4.749498    1.291852   -0.848611
     32          1           0        5.001000    1.768188    0.822431
     33          1           0        2.832876    0.966880    1.482929
     34         29           0        0.699438   -0.750776    0.030179
     35         17           0        0.693851   -2.125514   -1.757642
     36          8           0        0.640562   -0.215639    2.007326
     37          8           0       -1.739235    2.511056   -0.627439
     38          1           0        0.829914   -0.885338    2.666941
     39          1           0       -0.118667    0.278100    2.321522
     40          1           0       -1.878220    3.301261   -1.146592
     41          1           0       -0.797194    2.317455   -0.661512
     42          1           0       -2.791746    1.111668   -0.785768
     43          1           0       -3.680427    0.332459   -1.926515
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4614186      0.1608047      0.1378232
 Leave Link  202 at Fri Jul  8 11:54:20 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2532.1843293226 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3076
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     203
 GePol: Fraction of low-weight points (<1% of avg)   =       6.60%
 GePol: Cavity surface area                          =    402.955 Ang**2
 GePol: Cavity volume                                =    432.532 Ang**3
 Leave Link  301 at Fri Jul  8 11:54:21 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.47D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.16D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   541   542   545   546   548 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 11:54:21 2022, MaxMem=  1073741824 cpu:        12.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 11:54:22 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.003395    0.000797    0.000813 Ang=  -0.41 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16127574958    
 Leave Link  401 at Fri Jul  8 11:54:27 2022, MaxMem=  1073741824 cpu:        73.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28385328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.77D-15 for   3045.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.46D-15 for   2366    378.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   1737.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.62D-10 for   2970   2852.
 Iteration    2 A*A^-1 deviation from unit magnitude is 8.88D-15 for    185.
 Iteration    2 A*A^-1 deviation from orthogonality  is 7.01D-15 for   1920    569.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.33D-15 for    575.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.45D-16 for   1346   1343.
 E= -3055.56356091114    
 DIIS: error= 6.47D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.56356091114     IErMin= 1 ErrMin= 6.47D-03
 ErrMax= 6.47D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-02 BMatP= 7.15D-02
 IDIUse=3 WtCom= 9.35D-01 WtEn= 6.47D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 GapD=    0.479 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=3.76D-03 MaxDP=9.27D-01              OVMax= 1.94D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.27D-03    CP:  9.78D-01
 E= -3055.57334444583     Delta-E=       -0.009783534687 Rises=F Damp=F
 DIIS: error= 4.80D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57334444583     IErMin= 2 ErrMin= 4.80D-04
 ErrMax= 4.80D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 7.15D-02
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.80D-03
 Coeff-Com: -0.393D-01 0.104D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.391D-01 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=4.24D-04 MaxDP=1.07D-01 DE=-9.78D-03 OVMax= 4.48D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.21D-04    CP:  9.75D-01  1.07D+00
 E= -3055.57368516663     Delta-E=       -0.000340720803 Rises=F Damp=F
 DIIS: error= 1.55D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57368516663     IErMin= 3 ErrMin= 1.55D-04
 ErrMax= 1.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 7.40D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
 Coeff-Com: -0.176D-01 0.286D+00 0.732D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.176D-01 0.285D+00 0.732D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.06D-04 MaxDP=5.15D-02 DE=-3.41D-04 OVMax= 1.60D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  1.83D-04    CP:  9.77D-01  1.07D+00  3.62D-01
 E= -3055.57371510442     Delta-E=       -0.000029937784 Rises=F Damp=F
 DIIS: error= 1.13D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57371510442     IErMin= 4 ErrMin= 1.13D-04
 ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.90D-05 BMatP= 2.04D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
 Coeff-Com: -0.527D-03-0.903D-01 0.412D+00 0.679D+00
 Coeff-En:   0.000D+00 0.000D+00 0.135D+00 0.865D+00
 Coeff:     -0.526D-03-0.902D-01 0.411D+00 0.679D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.293 Goal=   None    Shift=    0.000
 RMSDP=2.03D-04 MaxDP=3.84D-02 DE=-2.99D-05 OVMax= 9.62D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.00D-05    CP:  9.76D-01  1.07D+00  8.33D-01  4.67D-01
 E= -3055.57373013400     Delta-E=       -0.000015029586 Rises=F Damp=F
 DIIS: error= 4.10D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57373013400     IErMin= 5 ErrMin= 4.10D-05
 ErrMax= 4.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.87D-06 BMatP= 9.90D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.672D-03-0.665D-01 0.191D+00 0.375D+00 0.500D+00
 Coeff:      0.672D-03-0.665D-01 0.191D+00 0.375D+00 0.500D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.80D-05 MaxDP=1.17D-02 DE=-1.50D-05 OVMax= 2.69D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.39D-06    CP:  9.76D-01  1.07D+00  7.02D-01  6.75D-01  6.23D-01
 E= -3055.57373138353     Delta-E=       -0.000001249527 Rises=F Damp=F
 DIIS: error= 1.24D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57373138353     IErMin= 6 ErrMin= 1.24D-05
 ErrMax= 1.24D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-07 BMatP= 8.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.219D-03-0.232D-02-0.165D-01-0.140D-01 0.113D+00 0.920D+00
 Coeff:      0.219D-03-0.232D-02-0.165D-01-0.140D-01 0.113D+00 0.920D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.81D-06 MaxDP=1.16D-03 DE=-1.25D-06 OVMax= 2.58D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  4.74D-06    CP:  9.76D-01  1.07D+00  7.16D-01  6.60D-01  7.16D-01
                    CP:  1.05D+00
 E= -3055.57373167332     Delta-E=       -0.000000289790 Rises=F Damp=F
 DIIS: error= 9.80D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57373167332     IErMin= 7 ErrMin= 9.80D-06
 ErrMax= 9.80D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-07 BMatP= 4.04D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.212D-04 0.921D-02-0.343D-01-0.607D-01-0.397D-01 0.320D+00
 Coeff-Com:  0.806D+00
 Coeff:     -0.212D-04 0.921D-02-0.343D-01-0.607D-01-0.397D-01 0.320D+00
 Coeff:      0.806D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.22D-06 MaxDP=1.57D-03 DE=-2.90D-07 OVMax= 2.30D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.64D-06    CP:  9.76D-01  1.07D+00  7.06D-01  6.71D-01  7.38D-01
                    CP:  1.23D+00  1.29D+00
 E= -3055.57373182130     Delta-E=       -0.000000147983 Rises=F Damp=F
 DIIS: error= 9.15D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57373182130     IErMin= 8 ErrMin= 9.15D-06
 ErrMax= 9.15D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-08 BMatP= 1.40D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.669D-04 0.473D-02-0.108D-01-0.227D-01-0.462D-01-0.895D-01
 Coeff-Com:  0.343D+00 0.821D+00
 Coeff:     -0.669D-04 0.473D-02-0.108D-01-0.227D-01-0.462D-01-0.895D-01
 Coeff:      0.343D+00 0.821D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.30D-06 MaxDP=1.48D-03 DE=-1.48D-07 OVMax= 2.25D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.34D-06    CP:  9.76D-01  1.07D+00  6.99D-01  6.79D-01  7.55D-01
                    CP:  1.37D+00  1.60D+00  1.89D+00
 E= -3055.57373193717     Delta-E=       -0.000000115871 Rises=F Damp=F
 DIIS: error= 7.73D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57373193717     IErMin= 9 ErrMin= 7.73D-06
 ErrMax= 7.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.01D-08 BMatP= 7.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.140D-04-0.630D-02 0.234D-01 0.415D-01 0.279D-01-0.226D+00
 Coeff-Com: -0.557D+00 0.206D-01 0.168D+01
 Coeff:      0.140D-04-0.630D-02 0.234D-01 0.415D-01 0.279D-01-0.226D+00
 Coeff:     -0.557D+00 0.206D-01 0.168D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.14D-05 MaxDP=3.42D-03 DE=-1.16D-07 OVMax= 4.64D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.90D-06    CP:  9.76D-01  1.07D+00  6.86D-01  6.97D-01  7.78D-01
                    CP:  1.56D+00  2.32D+00  3.00D+00  2.59D+00
 E= -3055.57373212076     Delta-E=       -0.000000183584 Rises=F Damp=F
 DIIS: error= 5.72D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57373212076     IErMin=10 ErrMin= 5.72D-06
 ErrMax= 5.72D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 5.01D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.738D-04-0.728D-02 0.198D-01 0.387D-01 0.594D-01 0.455D-02
 Coeff-Com: -0.571D+00-0.842D+00 0.673D+00 0.162D+01
 Coeff:      0.738D-04-0.728D-02 0.198D-01 0.387D-01 0.594D-01 0.455D-02
 Coeff:     -0.571D+00-0.842D+00 0.673D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.63D-05 MaxDP=5.02D-03 DE=-1.84D-07 OVMax= 6.87D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.09D-06    CP:  9.77D-01  1.07D+00  6.68D-01  7.22D-01  8.12D-01
                    CP:  1.84D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57373228457     Delta-E=       -0.000000163811 Rises=F Damp=F
 DIIS: error= 2.41D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57373228457     IErMin=11 ErrMin= 2.41D-06
 ErrMax= 2.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-09 BMatP= 2.85D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.105D-04 0.155D-02-0.761D-02-0.124D-01-0.870D-03 0.118D+00
 Coeff-Com:  0.157D+00-0.190D+00-0.720D+00 0.350D+00 0.130D+01
 Coeff:      0.105D-04 0.155D-02-0.761D-02-0.124D-01-0.870D-03 0.118D+00
 Coeff:      0.157D+00-0.190D+00-0.720D+00 0.350D+00 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-05 MaxDP=3.37D-03 DE=-1.64D-07 OVMax= 4.31D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.62D-06    CP:  9.77D-01  1.07D+00  6.55D-01  7.39D-01  8.37D-01
                    CP:  2.05D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.16D+00
 E= -3055.57373232156     Delta-E=       -0.000000036990 Rises=F Damp=F
 DIIS: error= 6.66D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57373232156     IErMin=12 ErrMin= 6.66D-07
 ErrMax= 6.66D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-10 BMatP= 6.73D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.552D-05 0.153D-02-0.539D-02-0.969D-02-0.765D-02 0.434D-01
 Coeff-Com:  0.133D+00 0.369D-01-0.362D+00-0.749D-01 0.498D+00 0.747D+00
 Coeff:     -0.552D-05 0.153D-02-0.539D-02-0.969D-02-0.765D-02 0.434D-01
 Coeff:      0.133D+00 0.369D-01-0.362D+00-0.749D-01 0.498D+00 0.747D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.78D-06 MaxDP=5.67D-04 DE=-3.70D-08 OVMax= 5.96D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.56D-07    CP:  9.77D-01  1.07D+00  6.53D-01  7.42D-01  8.42D-01
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.35D+00  1.17D+00
 E= -3055.57373232237     Delta-E=       -0.000000000809 Rises=F Damp=F
 DIIS: error= 4.70D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57373232237     IErMin=13 ErrMin= 4.70D-07
 ErrMax= 4.70D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-10 BMatP= 9.52D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.381D-05 0.381D-03-0.984D-03-0.204D-02-0.280D-02-0.182D-02
 Coeff-Com:  0.298D-01 0.459D-01-0.329D-01-0.882D-01-0.182D-02 0.312D+00
 Coeff-Com:  0.742D+00
 Coeff:     -0.381D-05 0.381D-03-0.984D-03-0.204D-02-0.280D-02-0.182D-02
 Coeff:      0.298D-01 0.459D-01-0.329D-01-0.882D-01-0.182D-02 0.312D+00
 Coeff:      0.742D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.40D-07 MaxDP=1.54D-04 DE=-8.09D-10 OVMax= 9.80D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  8.89D-08    CP:  9.77D-01  1.07D+00  6.53D-01  7.42D-01  8.43D-01
                    CP:  2.08D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.40D+00  1.23D+00  1.41D+00
 E= -3055.57373232261     Delta-E=       -0.000000000241 Rises=F Damp=F
 DIIS: error= 4.06D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57373232261     IErMin=14 ErrMin= 4.06D-07
 ErrMax= 4.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-11 BMatP= 2.18D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.768D-07-0.164D-03 0.675D-03 0.112D-02 0.639D-03-0.822D-02
 Coeff-Com: -0.146D-01 0.651D-02 0.533D-01-0.122D-01-0.859D-01-0.414D-01
 Coeff-Com:  0.198D+00 0.902D+00
 Coeff:     -0.768D-07-0.164D-03 0.675D-03 0.112D-02 0.639D-03-0.822D-02
 Coeff:     -0.146D-01 0.651D-02 0.533D-01-0.122D-01-0.859D-01-0.414D-01
 Coeff:      0.198D+00 0.902D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.51D-07 MaxDP=9.08D-05 DE=-2.41D-10 OVMax= 5.74D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.77D-08    CP:  9.77D-01  1.07D+00  6.53D-01  7.42D-01  8.43D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.43D+00  1.26D+00  1.74D+00  1.69D+00
 E= -3055.57373232265     Delta-E=       -0.000000000038 Rises=F Damp=F
 DIIS: error= 3.60D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57373232265     IErMin=15 ErrMin= 3.60D-07
 ErrMax= 3.60D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-11 BMatP= 6.91D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-05-0.191D-03 0.572D-03 0.109D-02 0.125D-02-0.198D-02
 Coeff-Com: -0.155D-01-0.146D-01 0.290D-01 0.282D-01-0.267D-01-0.125D+00
 Coeff-Com: -0.210D+00 0.279D+00 0.106D+01
 Coeff:      0.136D-05-0.191D-03 0.572D-03 0.109D-02 0.125D-02-0.198D-02
 Coeff:     -0.155D-01-0.146D-01 0.290D-01 0.282D-01-0.267D-01-0.125D+00
 Coeff:     -0.210D+00 0.279D+00 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.13D-07 MaxDP=1.13D-04 DE=-3.82D-11 OVMax= 6.15D-06

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.58D-08    CP:  9.77D-01  1.07D+00  6.52D-01  7.43D-01  8.44D-01
                    CP:  2.09D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.47D+00  1.29D+00  2.07D+00  2.41D+00  2.09D+00
 E= -3055.57373232291     Delta-E=       -0.000000000266 Rises=F Damp=F
 DIIS: error= 3.01D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57373232291     IErMin=16 ErrMin= 3.01D-07
 ErrMax= 3.01D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-11 BMatP= 4.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.147D-06 0.277D-03-0.111D-02-0.187D-02-0.109D-02 0.128D-01
 Coeff-Com:  0.241D-01-0.781D-02-0.852D-01 0.151D-01 0.134D+00 0.790D-01
 Coeff-Com: -0.274D+00-0.136D+01-0.109D+00 0.258D+01
 Coeff:     -0.147D-06 0.277D-03-0.111D-02-0.187D-02-0.109D-02 0.128D-01
 Coeff:      0.241D-01-0.781D-02-0.852D-01 0.151D-01 0.134D+00 0.790D-01
 Coeff:     -0.274D+00-0.136D+01-0.109D+00 0.258D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.05D-07 MaxDP=2.87D-04 DE=-2.66D-10 OVMax= 1.82D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.64D-07    CP:  9.77D-01  1.07D+00  6.52D-01  7.43D-01  8.45D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.55D+00  1.37D+00  2.92D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57373232305     Delta-E=       -0.000000000140 Rises=F Damp=F
 DIIS: error= 1.40D-07 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57373232305     IErMin=17 ErrMin= 1.40D-07
 ErrMax= 1.40D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-11 BMatP= 3.29D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.909D-06 0.267D-03-0.955D-03-0.166D-02-0.144D-02 0.836D-02
 Coeff-Com:  0.221D-01 0.466D-02-0.643D-01-0.780D-02 0.890D-01 0.115D+00
 Coeff-Com: -0.253D-01-0.896D+00-0.695D+00 0.139D+01 0.107D+01
 Coeff:     -0.909D-06 0.267D-03-0.955D-03-0.166D-02-0.144D-02 0.836D-02
 Coeff:      0.221D-01 0.466D-02-0.643D-01-0.780D-02 0.890D-01 0.115D+00
 Coeff:     -0.253D-01-0.896D+00-0.695D+00 0.139D+01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.62D-07 MaxDP=1.96D-04 DE=-1.40D-10 OVMax= 1.28D-05

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  9.23D-08    CP:  9.77D-01  1.07D+00  6.52D-01  7.43D-01  8.46D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.60D+00  1.43D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.03D+00
 E= -3055.57373232316     Delta-E=       -0.000000000107 Rises=F Damp=F
 DIIS: error= 2.99D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57373232316     IErMin=18 ErrMin= 2.99D-08
 ErrMax= 2.99D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-12 BMatP= 1.19D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.457D-07-0.406D-04 0.165D-03 0.308D-03 0.178D-04-0.202D-02
 Coeff-Com: -0.403D-02 0.242D-02 0.140D-01-0.347D-02-0.237D-01-0.104D-01
 Coeff-Com:  0.620D-01 0.248D+00-0.294D-01-0.497D+00 0.998D-01 0.114D+01
 Coeff:     -0.457D-07-0.406D-04 0.165D-03 0.308D-03 0.178D-04-0.202D-02
 Coeff:     -0.403D-02 0.242D-02 0.140D-01-0.347D-02-0.237D-01-0.104D-01
 Coeff:      0.620D-01 0.248D+00-0.294D-01-0.497D+00 0.998D-01 0.114D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.51D-07 MaxDP=4.44D-05 DE=-1.07D-10 OVMax= 3.26D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  3.29D-08    CP:  9.77D-01  1.07D+00  6.52D-01  7.43D-01  8.46D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.27D+00  1.31D+00
 E= -3055.57373232323     Delta-E=       -0.000000000071 Rises=F Damp=F
 DIIS: error= 7.20D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57373232323     IErMin=19 ErrMin= 7.20D-09
 ErrMax= 7.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-13 BMatP= 1.50D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.930D-07-0.410D-04 0.149D-03 0.273D-03 0.143D-03-0.140D-02
 Coeff-Com: -0.362D-02 0.123D-03 0.107D-01 0.267D-03-0.161D-01-0.163D-01
 Coeff-Com:  0.181D-01 0.165D+00 0.755D-01-0.284D+00-0.100D+00 0.271D+00
 Coeff-Com:  0.881D+00
 Coeff:      0.930D-07-0.410D-04 0.149D-03 0.273D-03 0.143D-03-0.140D-02
 Coeff:     -0.362D-02 0.123D-03 0.107D-01 0.267D-03-0.161D-01-0.163D-01
 Coeff:      0.181D-01 0.165D+00 0.755D-01-0.284D+00-0.100D+00 0.271D+00
 Coeff:      0.881D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.92D-08 MaxDP=4.71D-06 DE=-7.09D-11 OVMax= 4.38D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.69D-09    CP:  9.77D-01  1.07D+00  6.52D-01  7.43D-01  8.46D-01
                    CP:  2.10D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.61D+00  1.44D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  2.29D+00  1.35D+00  1.47D+00
 E= -3055.57373232307     Delta-E=        0.000000000157 Rises=F Damp=F
 DIIS: error= 5.33D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57373232323     IErMin=20 ErrMin= 5.33D-09
 ErrMax= 5.33D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-14 BMatP= 2.39D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.320D-07 0.229D-06-0.556D-05-0.628D-05 0.110D-04 0.189D-03
 Coeff-Com:  0.643D-04-0.476D-03-0.851D-03 0.909D-03 0.174D-02-0.118D-02
 Coeff-Com: -0.971D-02-0.211D-01 0.224D-01 0.537D-01-0.457D-01-0.213D+00
 Coeff-Com:  0.204D+00 0.101D+01
 Coeff:      0.320D-07 0.229D-06-0.556D-05-0.628D-05 0.110D-04 0.189D-03
 Coeff:      0.643D-04-0.476D-03-0.851D-03 0.909D-03 0.174D-02-0.118D-02
 Coeff:     -0.971D-02-0.211D-01 0.224D-01 0.537D-01-0.457D-01-0.213D+00
 Coeff:      0.204D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.35D-08 MaxDP=3.56D-06 DE= 1.57D-10 OVMax= 1.83D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57373232329     Delta-E=       -0.000000000214 Rises=F Damp=F
 DIIS: error= 4.29D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57373232329     IErMin=20 ErrMin= 4.29D-09
 ErrMax= 4.29D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 7.56D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.919D-05-0.352D-04-0.611D-04-0.350D-04 0.378D-03 0.810D-03
 Coeff-Com: -0.131D-03-0.266D-02 0.196D-03 0.407D-02 0.349D-02-0.641D-02
 Coeff-Com: -0.432D-01-0.127D-01 0.795D-01 0.120D-01-0.117D+00-0.149D+00
 Coeff-Com:  0.253D+00 0.978D+00
 Coeff:      0.919D-05-0.352D-04-0.611D-04-0.350D-04 0.378D-03 0.810D-03
 Coeff:     -0.131D-03-0.266D-02 0.196D-03 0.407D-02 0.349D-02-0.641D-02
 Coeff:     -0.432D-01-0.127D-01 0.795D-01 0.120D-01-0.117D+00-0.149D+00
 Coeff:      0.253D+00 0.978D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.75D-08 MaxDP=3.44D-06 DE=-2.14D-10 OVMax= 1.35D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  1.00D+00
 E= -3055.57373232316     Delta-E=        0.000000000125 Rises=F Damp=F
 DIIS: error= 3.67D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57373232329     IErMin=20 ErrMin= 3.67D-09
 ErrMax= 3.67D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-14 BMatP= 2.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-6.11D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-6.24D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-6.28D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-6.31D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-6.50D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.256D-04 0.271D-04-0.784D-04-0.805D-04 0.326D-03 0.134D-02
 Coeff-Com:  0.201D-02-0.598D-02-0.748D-02 0.120D-01 0.484D-01-0.502D-01
 Coeff-Com: -0.230D+00-0.734D-01 0.130D+01
 Coeff:      0.256D-04 0.271D-04-0.784D-04-0.805D-04 0.326D-03 0.134D-02
 Coeff:      0.201D-02-0.598D-02-0.748D-02 0.120D-01 0.484D-01-0.502D-01
 Coeff:     -0.230D+00-0.734D-01 0.130D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.90D-09 MaxDP=1.58D-06 DE= 1.25D-10 OVMax= 1.40D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.22D-09    CP:  1.00D+00  1.32D+00
 E= -3055.57373232329     Delta-E=       -0.000000000130 Rises=F Damp=F
 DIIS: error= 3.21D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57373232329     IErMin=16 ErrMin= 3.21D-09
 ErrMax= 3.21D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 1.45D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.01D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.702D-04-0.520D-04-0.135D-03-0.646D-04 0.964D-03 0.458D-02
 Coeff-Com: -0.880D-03-0.112D-01 0.298D-02 0.361D-01 0.151D-01-0.145D+00
 Coeff-Com: -0.314D+00 0.178D+00 0.123D+01
 Coeff:      0.702D-04-0.520D-04-0.135D-03-0.646D-04 0.964D-03 0.458D-02
 Coeff:     -0.880D-03-0.112D-01 0.298D-02 0.361D-01 0.151D-01-0.145D+00
 Coeff:     -0.314D+00 0.178D+00 0.123D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.35D-09 MaxDP=3.79D-07 DE=-1.30D-10 OVMax= 1.49D-07

 Error on total polarization charges =  0.01382
 SCF Done:  E(UBHandHLYP) =  -3055.57373232     A.U. after   23 cycles
            NFock= 23  Conv=0.23D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044808389619D+03 PE=-1.226341430778D+04 EE= 3.630847856515D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 12:02:22 2022, MaxMem=  1073741824 cpu:      7514.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11875712D+03


 **** Warning!!: The largest beta MO coefficient is  0.12126481D+03

 Leave Link  801 at Fri Jul  8 12:02:22 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 12:02:24 2022, MaxMem=  1073741824 cpu:        17.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 12:02:24 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 12:14:25 2022, MaxMem=  1073741824 cpu:     11502.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.50D+02 2.18D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 3.46D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.93D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.09D-03 5.66D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.92D-05 5.99D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.38D-07 5.73D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.71D-09 3.59D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.56D-11 3.84D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.09D-13 2.80D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 5.36D-15 4.59D-09.
      3 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 1.25D-14 1.04D-08.
      1 vectors produced by pass 11 Test12= 8.63D-14 1.00D-09 XBig12= 7.12D-16 1.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   931 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.34 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 13:17:33 2022, MaxMem=  1073741824 cpu:     60525.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul  8 13:17:52 2022, MaxMem=  1073741824 cpu:       289.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 13:17:52 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 13:26:13 2022, MaxMem=  1073741824 cpu:      8013.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.37925694D+00 2.21541381D+00 2.49345328D+00
 Polarizability= 2.37222077D+02 4.49709693D+00 2.23159682D+02
                 2.88934013D+00 1.34911923D+00 1.94636007D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000018126   -0.000069462    0.000056600
      2        6          -0.000037815    0.000241819   -0.000135045
      3        6          -0.000006491    0.000061856    0.000092388
      4        6           0.000080440   -0.000063073    0.000003598
      5        6           0.000048655   -0.000014493    0.000011904
      6        7          -0.000003076    0.000098559    0.000024318
      7        8          -0.000016089    0.000018796   -0.000074160
      8        8           0.000030642    0.000004949   -0.000051850
      9        1          -0.000005434   -0.000011326   -0.000013079
     10        1           0.000033680    0.000003284   -0.000015542
     11        1           0.000000133   -0.000029525   -0.000012662
     12        1          -0.000011997    0.000005580    0.000002393
     13        1          -0.000007969    0.000008055   -0.000008457
     14        1          -0.000017115   -0.000055352   -0.000015779
     15        1           0.000070428    0.000004172    0.000178016
     16        1          -0.000020636   -0.000085364   -0.000064081
     17        6           0.000146871   -0.000110189    0.000132670
     18        6           0.000022881    0.000035480   -0.000013283
     19        8           0.000104167    0.000210211   -0.000086834
     20        8          -0.000066584    0.000073118   -0.000002256
     21        1           0.000064591   -0.000022490   -0.000055631
     22        7          -0.000015745   -0.000028224    0.000026592
     23        6           0.000043833    0.000023049    0.000078713
     24        1           0.000003653   -0.000000638   -0.000045382
     25        6          -0.000048436    0.000007468    0.000013204
     26        1           0.000017310    0.000012466   -0.000010660
     27        1           0.000021829    0.000016838   -0.000017402
     28        6           0.000028222   -0.000025919    0.000005208
     29        1           0.000003058    0.000016887    0.000017547
     30        1          -0.000011880   -0.000010759    0.000019531
     31        1          -0.000020671   -0.000007646   -0.000052342
     32        1           0.000000144   -0.000007855    0.000009426
     33        1          -0.000004146   -0.000033517    0.000023764
     34       29          -0.000002717    0.000024736    0.000148362
     35       17          -0.000000429   -0.000038522   -0.000022509
     36        8          -0.000014901    0.000004807    0.000014278
     37        8          -0.000211968    0.000013479   -0.000094083
     38        1          -0.000028825   -0.000009215    0.000007323
     39        1           0.000009076    0.000001453   -0.000001629
     40        1          -0.000032839    0.000009639   -0.000007729
     41        1          -0.000013447   -0.000108314    0.000069083
     42        1          -0.000078324   -0.000103110   -0.000063508
     43        1          -0.000033954   -0.000061709   -0.000071015
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000241819 RMS     0.000060624
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 13:26:13 2022, MaxMem=  1073741824 cpu:         2.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.001570911 RMS     0.000212553
 Search for a local minimum.
 Step number  14 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .21255D-03 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -7.66D-05 DEPred=-5.94D-05 R= 1.29D+00
 TightC=F SS=  1.41D+00  RLast= 2.28D-01 DXNew= 5.0454D-01 6.8377D-01
 Trust test= 1.29D+00 RLast= 2.28D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00027   0.00039   0.00045   0.00073   0.00208
     Eigenvalues ---    0.00241   0.00312   0.00335   0.00385   0.00421
     Eigenvalues ---    0.00661   0.00743   0.00819   0.01085   0.01262
     Eigenvalues ---    0.01355   0.01400   0.01551   0.01829   0.01924
     Eigenvalues ---    0.01981   0.02072   0.02176   0.02516   0.02650
     Eigenvalues ---    0.03181   0.03291   0.03764   0.03965   0.04117
     Eigenvalues ---    0.04130   0.04176   0.04226   0.04283   0.04307
     Eigenvalues ---    0.04370   0.04419   0.04515   0.04555   0.04583
     Eigenvalues ---    0.04847   0.05077   0.05140   0.05244   0.05317
     Eigenvalues ---    0.05398   0.05487   0.05782   0.06164   0.06209
     Eigenvalues ---    0.06369   0.06447   0.06663   0.06745   0.06846
     Eigenvalues ---    0.06967   0.07139   0.07222   0.07466   0.08129
     Eigenvalues ---    0.08215   0.09153   0.09550   0.09786   0.10209
     Eigenvalues ---    0.10290   0.10401   0.10584   0.11206   0.12513
     Eigenvalues ---    0.13167   0.13829   0.15667   0.16771   0.17425
     Eigenvalues ---    0.19872   0.21342   0.22122   0.23357   0.23749
     Eigenvalues ---    0.24468   0.25075   0.25431   0.25833   0.26215
     Eigenvalues ---    0.26758   0.28615   0.28975   0.30195   0.30965
     Eigenvalues ---    0.32063   0.32522   0.33906   0.35469   0.35681
     Eigenvalues ---    0.35951   0.35981   0.36022   0.36419   0.36486
     Eigenvalues ---    0.36670   0.36791   0.36858   0.36954   0.37029
     Eigenvalues ---    0.37152   0.37312   0.37657   0.39920   0.45581
     Eigenvalues ---    0.46202   0.46669   0.53149   0.54087   0.54334
     Eigenvalues ---    0.55365   0.55588   0.56511   0.56832   0.57898
     Eigenvalues ---    0.87282   0.89699   1.55327
 RFO step:  Lambda=-6.80583363D-05 EMin= 2.72804431D-04
 Quintic linear search produced a step of -0.02274.
 Iteration  1 RMS(Cart)=  0.04162889 RMS(Int)=  0.00082197
 Iteration  2 RMS(Cart)=  0.00142177 RMS(Int)=  0.00006072
 Iteration  3 RMS(Cart)=  0.00000134 RMS(Int)=  0.00006071
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00006071
 ITry= 1 IFail=0 DXMaxC= 2.61D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84261  -0.00021   0.00001   0.00008   0.00009   2.84270
    R2        2.45394   0.00013  -0.00001   0.00000  -0.00001   2.45393
    R3        2.30055  -0.00013   0.00000  -0.00007  -0.00006   2.30048
    R4        2.94035  -0.00010   0.00000  -0.00065  -0.00073   2.93963
    R5        2.81530  -0.00032   0.00000  -0.00230  -0.00235   2.81295
    R6        2.04787   0.00010   0.00000   0.00074   0.00074   2.04861
    R7        2.89573   0.00000  -0.00001   0.00271   0.00272   2.89845
    R8        2.04583   0.00002   0.00000  -0.00013  -0.00013   2.04570
    R9        2.04753   0.00000   0.00000   0.00011   0.00011   2.04763
   R10        2.86211   0.00003  -0.00001   0.00136   0.00143   2.86354
   R11        2.04651   0.00000   0.00000  -0.00017  -0.00017   2.04634
   R12        2.05145  -0.00002   0.00000  -0.00062  -0.00063   2.05082
   R13        2.83298   0.00006  -0.00002  -0.00106  -0.00104   2.83194
   R14        2.04320   0.00001  -0.00001   0.00014   0.00014   2.04334
   R15        2.04679   0.00001   0.00000   0.00002   0.00002   2.04681
   R16        1.96326   0.00017  -0.00001   0.00143   0.00142   1.96468
   R17        1.91613  -0.00004   0.00000   0.00003   0.00002   1.91616
   R18        1.81669   0.00004   0.00000   0.00014   0.00015   1.81683
   R19        3.79513  -0.00027  -0.00005  -0.00173  -0.00177   3.79336
   R20        2.83353   0.00024   0.00000  -0.00013  -0.00014   2.83340
   R21        2.30110   0.00001   0.00000  -0.00011  -0.00011   2.30098
   R22        2.46422   0.00003   0.00000   0.00008   0.00008   2.46430
   R23        2.78383   0.00007  -0.00001   0.00001   0.00000   2.78383
   R24        2.88123   0.00004  -0.00003   0.00017   0.00014   2.88137
   R25        2.05901  -0.00003   0.00000   0.00000   0.00000   2.05901
   R26        1.82052   0.00001   0.00000   0.00000   0.00000   1.82052
   R27        2.80286  -0.00010   0.00001  -0.00012  -0.00011   2.80275
   R28        1.91748  -0.00005   0.00000  -0.00004  -0.00005   1.91743
   R29        3.79595  -0.00026  -0.00003  -0.00032  -0.00035   3.79560
   R30        2.91812  -0.00001   0.00004  -0.00019  -0.00015   2.91797
   R31        2.04444  -0.00002   0.00000  -0.00008  -0.00009   2.04435
   R32        2.04802   0.00003   0.00000   0.00010   0.00010   2.04813
   R33        2.92139  -0.00001  -0.00002   0.00014   0.00012   2.92151
   R34        2.04856   0.00000  -0.00001   0.00002   0.00002   2.04858
   R35        2.04868  -0.00001   0.00000  -0.00004  -0.00004   2.04864
   R36        2.05218  -0.00005   0.00001  -0.00004  -0.00004   2.05214
   R37        2.04636  -0.00001   0.00000  -0.00004  -0.00004   2.04631
   R38        4.26184   0.00001  -0.00003  -0.00013  -0.00015   4.26169
   R39        3.87230  -0.00001   0.00008  -0.00109  -0.00101   3.87129
   R40        1.81201   0.00001  -0.00001  -0.00002  -0.00002   1.81199
   R41        1.81150   0.00001  -0.00001   0.00007   0.00006   1.81156
   R42        1.80591   0.00000   0.00000   0.00004   0.00005   1.80596
   R43        1.81855   0.00004   0.00001   0.00034   0.00035   1.81890
   R44        3.32244   0.00008   0.00037  -0.01992  -0.01955   3.30290
    A1        2.06646   0.00089   0.00007   0.00192   0.00200   2.06846
    A2        2.11782  -0.00157  -0.00008  -0.00238  -0.00245   2.11536
    A3        2.09851   0.00067   0.00000   0.00050   0.00050   2.09901
    A4        1.97701   0.00034  -0.00005   0.00465   0.00473   1.98173
    A5        1.93470  -0.00072  -0.00011   0.00020   0.00022   1.93492
    A6        1.89474   0.00021   0.00010   0.00004   0.00004   1.89479
    A7        1.84032   0.00022   0.00000   0.00076   0.00040   1.84071
    A8        1.93261  -0.00015   0.00007  -0.00151  -0.00137   1.93124
    A9        1.88221   0.00007  -0.00001  -0.00460  -0.00450   1.87771
   A10        1.82958  -0.00013  -0.00001   0.00144   0.00097   1.83055
   A11        1.89532  -0.00004  -0.00001   0.00088   0.00101   1.89633
   A12        1.95387   0.00011   0.00001  -0.00112  -0.00098   1.95289
   A13        1.94575   0.00012  -0.00001   0.00219   0.00229   1.94803
   A14        1.95490  -0.00004   0.00003  -0.00329  -0.00311   1.95179
   A15        1.88426  -0.00002  -0.00001   0.00006  -0.00003   1.88423
   A16        1.81780   0.00006  -0.00001   0.00498   0.00469   1.82249
   A17        1.95489   0.00001   0.00000  -0.00045  -0.00034   1.95455
   A18        1.93349  -0.00005   0.00001  -0.00060  -0.00053   1.93295
   A19        1.94734   0.00005   0.00001  -0.00161  -0.00154   1.94580
   A20        1.92072  -0.00008  -0.00002  -0.00082  -0.00075   1.91997
   A21        1.88954   0.00000   0.00001  -0.00137  -0.00141   1.88814
   A22        1.78400  -0.00001   0.00000   0.00146   0.00133   1.78533
   A23        2.01118  -0.00002   0.00000  -0.00164  -0.00156   2.00962
   A24        1.96371   0.00003  -0.00001   0.00125   0.00123   1.96494
   A25        1.89661   0.00006   0.00001   0.00150   0.00158   1.89819
   A26        1.88251  -0.00007  -0.00003  -0.00194  -0.00196   1.88056
   A27        1.91639   0.00002   0.00002  -0.00053  -0.00053   1.91586
   A28        1.85792  -0.00006   0.00002  -0.00568  -0.00593   1.85199
   A29        1.96700  -0.00048  -0.00009   0.00120   0.00115   1.96816
   A30        1.94673   0.00009  -0.00005  -0.00037  -0.00031   1.94642
   A31        1.88311   0.00057   0.00010   0.00655   0.00675   1.88986
   A32        1.95486  -0.00007   0.00000  -0.00089  -0.00083   1.95403
   A33        1.85500  -0.00004   0.00002  -0.00045  -0.00049   1.85451
   A34        2.00641   0.00018  -0.00001   0.00125   0.00125   2.00765
   A35        2.31170   0.00157  -0.00004   0.00996   0.00991   2.32162
   A36        2.10840   0.00023   0.00000   0.00042   0.00042   2.10882
   A37        2.00598  -0.00008  -0.00001  -0.00017  -0.00017   2.00581
   A38        2.16783  -0.00015   0.00001  -0.00031  -0.00030   2.16753
   A39        1.90361   0.00015   0.00000   0.00117   0.00117   1.90478
   A40        2.11132   0.00005  -0.00002   0.00006   0.00004   2.11136
   A41        1.83050  -0.00011   0.00004  -0.00067  -0.00063   1.82987
   A42        1.82705  -0.00012  -0.00009  -0.00015  -0.00024   1.82682
   A43        1.86961   0.00000   0.00003  -0.00040  -0.00037   1.86923
   A44        1.91082   0.00003   0.00004  -0.00005  -0.00001   1.91081
   A45        1.93794  -0.00011   0.00001  -0.00083  -0.00082   1.93712
   A46        1.79734   0.00007   0.00000  -0.00092  -0.00092   1.79642
   A47        1.87683   0.00007  -0.00006   0.00030   0.00024   1.87707
   A48        1.95607  -0.00020   0.00003   0.00181   0.00184   1.95791
   A49        1.85365  -0.00004  -0.00002  -0.00018  -0.00020   1.85345
   A50        2.21578   0.00013   0.00002  -0.00083  -0.00080   2.21498
   A51        1.74157  -0.00003  -0.00001  -0.00006  -0.00006   1.74151
   A52        1.83322   0.00000   0.00001  -0.00039  -0.00038   1.83284
   A53        1.90803  -0.00002  -0.00001   0.00045   0.00044   1.90847
   A54        1.88872   0.00001   0.00000  -0.00035  -0.00035   1.88837
   A55        1.99061   0.00002   0.00003   0.00033   0.00035   1.99097
   A56        1.94476   0.00000  -0.00002  -0.00013  -0.00015   1.94461
   A57        1.89526   0.00000  -0.00002   0.00007   0.00005   1.89531
   A58        1.84405  -0.00003  -0.00003  -0.00034  -0.00037   1.84368
   A59        1.93884   0.00002   0.00006  -0.00024  -0.00018   1.93867
   A60        1.92529   0.00001  -0.00002   0.00035   0.00034   1.92563
   A61        1.93276   0.00002   0.00001  -0.00031  -0.00030   1.93246
   A62        1.94495   0.00000  -0.00001   0.00049   0.00048   1.94544
   A63        1.87885  -0.00001  -0.00002   0.00005   0.00003   1.87888
   A64        1.78729   0.00007  -0.00005   0.00024   0.00020   1.78749
   A65        1.92488  -0.00001  -0.00005   0.00002  -0.00003   1.92485
   A66        1.95184  -0.00002   0.00007  -0.00003   0.00004   1.95188
   A67        1.94080  -0.00001  -0.00003  -0.00030  -0.00033   1.94046
   A68        1.97192  -0.00004   0.00003   0.00015   0.00017   1.97210
   A69        1.88664   0.00001   0.00002  -0.00007  -0.00005   1.88659
   A70        2.81787  -0.00053  -0.00009  -0.00275  -0.00284   2.81503
   A71        1.63845   0.00007   0.00001   0.00039   0.00039   1.63884
   A72        1.53198   0.00004  -0.00001   0.00061   0.00060   1.53258
   A73        1.64183   0.00016   0.00006   0.00002   0.00007   1.64191
   A74        1.59244  -0.00007   0.00010   0.00050   0.00060   1.59304
   A75        2.74921  -0.00003  -0.00037  -0.00126  -0.00163   2.74758
   A76        2.06652  -0.00001   0.00028  -0.00026   0.00002   2.06654
   A77        2.06407   0.00000   0.00010  -0.00232  -0.00221   2.06186
   A78        1.86571   0.00001   0.00010  -0.00025  -0.00015   1.86556
   A79        1.86448   0.00000  -0.00002   0.00006  -0.00006   1.86442
   A80        2.12018   0.00009  -0.00020  -0.00769  -0.00798   2.11220
   A81        2.00723  -0.00017  -0.00008  -0.00896  -0.00912   1.99811
   A82        2.80817   0.00110  -0.00073   0.02821   0.02749   2.83566
    D1        1.29793   0.00007   0.00040  -0.01521  -0.01467   1.28326
    D2       -2.92064   0.00008   0.00030  -0.01101  -0.01085  -2.93149
    D3       -0.85630  -0.00013   0.00028  -0.01648  -0.01619  -0.87249
    D4       -1.81349   0.00007   0.00048  -0.01680  -0.01618  -1.82967
    D5        0.25113   0.00007   0.00038  -0.01260  -0.01237   0.23876
    D6        2.31547  -0.00013   0.00036  -0.01807  -0.01770   2.29777
    D7        0.06621   0.00001   0.00014  -0.00357  -0.00343   0.06278
    D8       -3.10521  -0.00003   0.00006  -0.00205  -0.00198  -3.10720
    D9       -3.01193   0.00025  -0.00035   0.01768   0.01733  -2.99460
   D10        0.16038   0.00024  -0.00027   0.01604   0.01577   0.17615
   D11        2.08704  -0.00041  -0.00030   0.05457   0.05428   2.14132
   D12       -2.11468  -0.00036  -0.00031   0.05831   0.05796  -2.05672
   D13       -0.03600  -0.00034  -0.00033   0.05827   0.05798   0.02198
   D14       -0.03153   0.00013  -0.00013   0.05108   0.05095   0.01942
   D15        2.04994   0.00019  -0.00015   0.05483   0.05463   2.10457
   D16       -2.15457   0.00020  -0.00017   0.05479   0.05466  -2.09991
   D17       -2.06287   0.00000  -0.00016   0.05682   0.05671  -2.00616
   D18        0.01860   0.00006  -0.00018   0.06057   0.06039   0.07899
   D19        2.09727   0.00007  -0.00019   0.06053   0.06042   2.15769
   D20       -2.55175  -0.00018   0.00024  -0.04743  -0.04717  -2.59892
   D21       -0.49075   0.00021   0.00033  -0.04237  -0.04206  -0.53280
   D22        1.59428  -0.00011   0.00026  -0.04239  -0.04211   1.55218
   D23       -0.40591  -0.00005   0.00012  -0.04119  -0.04105  -0.44696
   D24        1.65509   0.00035   0.00021  -0.03613  -0.03593   1.61916
   D25       -2.54307   0.00002   0.00013  -0.03614  -0.03598  -2.57905
   D26        1.65951  -0.00007   0.00019  -0.04479  -0.04461   1.61489
   D27       -2.56268   0.00032   0.00028  -0.03973  -0.03950  -2.60218
   D28       -0.47765   0.00000   0.00021  -0.03974  -0.03955  -0.51720
   D29        0.44841  -0.00015   0.00010  -0.04239  -0.04226   0.40615
   D30        2.55547  -0.00004   0.00010  -0.04148  -0.04138   2.51409
   D31       -1.61603  -0.00006   0.00012  -0.04395  -0.04378  -1.65981
   D32       -1.59887  -0.00009   0.00012  -0.04536  -0.04518  -1.64404
   D33        0.50820   0.00002   0.00013  -0.04445  -0.04430   0.46389
   D34        2.61988   0.00000   0.00015  -0.04692  -0.04670   2.57318
   D35        2.57078  -0.00012   0.00012  -0.04467  -0.04458   2.52620
   D36       -1.60535  -0.00001   0.00012  -0.04376  -0.04370  -1.64904
   D37        0.50634  -0.00003   0.00015  -0.04623  -0.04610   0.46024
   D38       -0.69367   0.00012  -0.00003   0.01720   0.01723  -0.67644
   D39       -2.74705   0.00007  -0.00005   0.01524   0.01523  -2.73182
   D40        1.32097   0.00004  -0.00007   0.01630   0.01623   1.33720
   D41       -2.80578   0.00004  -0.00003   0.01554   0.01558  -2.79020
   D42        1.42403  -0.00001  -0.00005   0.01359   0.01358   1.43760
   D43       -0.79114  -0.00003  -0.00007   0.01464   0.01458  -0.77656
   D44        1.37951   0.00006  -0.00004   0.01886   0.01885   1.39836
   D45       -0.67386   0.00001  -0.00005   0.01691   0.01684  -0.65702
   D46       -2.88903  -0.00002  -0.00007   0.01796   0.01785  -2.87119
   D47        0.68805  -0.00008  -0.00005   0.01490   0.01474   0.70279
   D48       -1.42748   0.00021  -0.00002   0.01310   0.01304  -1.41443
   D49        2.82007  -0.00006  -0.00010   0.01014   0.00995   2.83002
   D50        2.82162  -0.00009  -0.00004   0.01449   0.01439   2.83601
   D51        0.70609   0.00020   0.00000   0.01269   0.01270   0.71879
   D52       -1.32955  -0.00007  -0.00009   0.00973   0.00961  -1.31994
   D53       -1.38494  -0.00008  -0.00003   0.01359   0.01353  -1.37141
   D54        2.78272   0.00021   0.00001   0.01180   0.01184   2.79456
   D55        0.74708  -0.00006  -0.00008   0.00883   0.00875   0.75583
   D56       -2.56056  -0.00007  -0.00023  -0.02511  -0.02522  -2.58578
   D57       -0.51442  -0.00006  -0.00019  -0.02723  -0.02754  -0.54195
   D58        1.58519   0.00015  -0.00013  -0.02507  -0.02521   1.55999
   D59       -3.11087   0.00006   0.00086  -0.01971  -0.01885  -3.12972
   D60        1.16193   0.00004   0.00078  -0.01703  -0.01624   1.14568
   D61       -1.58777   0.00006   0.00115  -0.01584  -0.01469  -1.60245
   D62        0.45275   0.00011  -0.00030   0.00115   0.00085   0.45360
   D63        2.57065   0.00012  -0.00044   0.00206   0.00162   2.57227
   D64       -1.54503   0.00011  -0.00036   0.00142   0.00107  -1.54396
   D65       -2.73422  -0.00003  -0.00031  -0.00024  -0.00055  -2.73477
   D66       -0.61632  -0.00003  -0.00045   0.00067   0.00022  -0.61610
   D67        1.55119  -0.00004  -0.00036   0.00003  -0.00033   1.55085
   D68       -3.08419   0.00012   0.00010   0.00177   0.00187  -3.08232
   D69        0.01027  -0.00002   0.00009   0.00034   0.00044   0.01071
   D70        3.07004   0.00008   0.00008   0.00229   0.00237   3.07241
   D71        1.11679   0.00007   0.00012   0.00278   0.00290   1.11969
   D72       -0.78023   0.00016   0.00015   0.00183   0.00198  -0.77825
   D73        0.78716   0.00001   0.00016   0.00156   0.00173   0.78888
   D74       -1.16609   0.00000   0.00020   0.00205   0.00226  -1.16383
   D75       -3.06310   0.00008   0.00023   0.00111   0.00133  -3.06177
   D76       -1.24087   0.00003   0.00015   0.00187   0.00201  -1.23886
   D77        3.08906   0.00002   0.00019   0.00236   0.00255   3.09161
   D78        1.19205   0.00011   0.00021   0.00141   0.00162   1.19367
   D79       -2.77097  -0.00010  -0.00035  -0.00008  -0.00043  -2.77140
   D80       -0.70401  -0.00008  -0.00043  -0.00029  -0.00072  -0.70474
   D81        1.39598  -0.00008  -0.00039  -0.00038  -0.00078   1.39521
   D82       -0.61646   0.00003  -0.00044   0.00143   0.00099  -0.61546
   D83        1.45050   0.00005  -0.00052   0.00122   0.00070   1.45120
   D84       -2.73269   0.00005  -0.00048   0.00112   0.00064  -2.73205
   D85        1.38283  -0.00002  -0.00043   0.00087   0.00044   1.38326
   D86       -2.83340   0.00000  -0.00052   0.00066   0.00014  -2.83326
   D87       -0.73341   0.00000  -0.00048   0.00056   0.00009  -0.73332
   D88       -0.62892  -0.00006   0.00018  -0.00412  -0.00394  -0.63287
   D89       -2.77184  -0.00007   0.00015  -0.00453  -0.00438  -2.77622
   D90        1.45008  -0.00006   0.00017  -0.00466  -0.00449   1.44559
   D91        1.34138   0.00003   0.00011  -0.00424  -0.00413   1.33725
   D92       -0.80154   0.00002   0.00008  -0.00465  -0.00457  -0.80611
   D93       -2.86280   0.00003   0.00010  -0.00478  -0.00468  -2.86748
   D94       -2.91527   0.00004   0.00010  -0.00507  -0.00497  -2.92024
   D95        1.22500   0.00003   0.00007  -0.00548  -0.00541   1.21959
   D96       -0.83626   0.00004   0.00009  -0.00561  -0.00552  -0.84178
   D97        0.56503   0.00004   0.00066   0.00379   0.00444   0.56947
   D98        2.57492   0.00005   0.00073   0.00115   0.00188   2.57680
   D99       -0.94821   0.00004   0.00039  -0.00002   0.00037  -0.94784
   D100       2.78987   0.00005   0.00073   0.00363   0.00436   2.79423
   D101      -1.48342   0.00006   0.00080   0.00099   0.00179  -1.48163
   D102       1.27664   0.00005   0.00046  -0.00018   0.00028   1.27692
   D103      -1.41712   0.00005   0.00071   0.00281   0.00352  -1.41360
   D104       0.59277   0.00006   0.00078   0.00018   0.00096   0.59373
   D105      -2.93035   0.00005   0.00044  -0.00099  -0.00055  -2.93091
   D106       0.24337   0.00004  -0.00045   0.00504   0.00458   0.24795
   D107      -1.85360   0.00002  -0.00049   0.00575   0.00526  -1.84833
   D108       2.34757   0.00002  -0.00049   0.00561   0.00512   2.35269
   D109       2.33210   0.00002  -0.00044   0.00551   0.00507   2.33717
   D110       0.23513   0.00001  -0.00047   0.00623   0.00575   0.24089
   D111      -1.84689   0.00000  -0.00048   0.00609   0.00561  -1.84127
   D112      -1.79769   0.00003  -0.00046   0.00575   0.00529  -1.79240
   D113       2.38853   0.00002  -0.00049   0.00646   0.00597   2.39450
   D114       0.30651   0.00001  -0.00049   0.00632   0.00583   0.31234
   D115       0.21991  -0.00001   0.00054  -0.00389  -0.00335   0.21656
   D116      -1.83575  -0.00003   0.00063  -0.00391  -0.00328  -1.83903
   D117       2.32228   0.00000   0.00061  -0.00370  -0.00309   2.31919
   D118       2.32086   0.00001   0.00060  -0.00455  -0.00395   2.31691
   D119       0.26519  -0.00002   0.00070  -0.00457  -0.00388   0.26132
   D120      -1.85995   0.00001   0.00067  -0.00436  -0.00369  -1.86364
   D121      -1.87141   0.00001   0.00058  -0.00437  -0.00380  -1.87520
   D122       2.35612  -0.00002   0.00068  -0.00440  -0.00372   2.35239
   D123       0.23097   0.00001   0.00065  -0.00419  -0.00353   0.22743
   D124       1.97246   0.00029   0.00078   0.00845   0.00924   1.98170
   D125      -0.32700   0.00028   0.00015   0.01198   0.01213  -0.31488
   D126      -1.49254  -0.00025   0.00068   0.00565   0.00633  -1.48622
   D127       2.49117  -0.00025   0.00005   0.00917   0.00922   2.50039
   D128       0.31851  -0.00001   0.00084   0.00617   0.00701   0.32553
   D129      -1.98095  -0.00002   0.00021   0.00969   0.00990  -1.97105
   D130      -2.40834   0.00004   0.00039   0.01992   0.02030  -2.38804
   D131      -0.59128   0.00000  -0.00195   0.09679   0.09489  -0.49639
   D132      -2.88305   0.00010  -0.00159   0.11657   0.11493  -2.76811
         Item               Value     Threshold  Converged?
 Maximum Force            0.001571     0.000450     NO 
 RMS     Force            0.000213     0.000300     YES
 Maximum Displacement     0.261319     0.001800     NO 
 RMS     Displacement     0.042337     0.001200     NO 
 Predicted change in Energy=-3.861914D-05
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 13:26:13 2022, MaxMem=  1073741824 cpu:         3.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.167150   -1.187615   -0.410697
      2          6           0        3.580799   -0.782108   -0.094381
      3          6           0        4.364008   -0.245905   -1.326820
      4          6           0        4.818087    1.162321   -0.922805
      5          6           0        4.824391    1.136640    0.592285
      6          7           0        3.604826    0.322928    0.902659
      7          8           0        1.971238   -2.286075   -1.074980
      8          8           0        1.223175   -0.492802   -0.081879
      9          1           0        5.796723    1.402159   -1.319501
     10          1           0        4.116041    1.909539   -1.278560
     11          1           0        5.207260   -0.898977   -1.512064
     12          1           0        3.750662   -0.230737   -2.219949
     13          1           0        4.728350    2.102632    1.068543
     14          1           0        5.682275    0.612868    0.995840
     15          1           0        4.093189   -1.630581    0.344677
     16          1           0        2.765941   -2.790918   -1.269719
     17          6           0       -2.111264    1.828829    0.609296
     18          6           0       -3.092445    0.961377   -0.120718
     19          8           0       -0.982113    1.435923    0.840073
     20          8           0       -2.548851    3.019593    0.911212
     21          1           0       -1.858471    3.545000    1.330047
     22          7           0       -2.735478   -0.452566    0.087797
     23          6           0       -3.833325   -1.176552   -0.597995
     24          1           0       -2.839879   -0.651748    1.077224
     25          6           0       -5.096915   -0.328862   -0.335171
     26          1           0       -3.891545   -2.186246   -0.213978
     27          1           0       -3.600067   -1.221924   -1.655445
     28          6           0       -4.583974    1.032592    0.187737
     29          1           0       -5.739501   -0.803722    0.397481
     30          1           0       -5.669348   -0.212892   -1.248476
     31          1           0       -4.743055    1.127074    1.257805
     32          1           0       -5.055875    1.877380   -0.298303
     33          1           0       -2.928573    1.181011   -1.175278
     34         29           0       -0.763856   -0.775325   -0.119062
     35         17           0       -0.711661   -2.433006    1.409087
     36          8           0       -0.772048    0.083224   -1.979056
     37          8           0        1.732724    2.346827    0.883849
     38          1           0       -1.002767   -0.463052   -2.732560
     39          1           0       -0.013010    0.608457   -2.237854
     40          1           0        1.906818    3.068594    1.485556
     41          1           0        0.794182    2.145392    0.954574
     42          1           0        2.773192    0.943264    0.835842
     43          1           0        3.617960   -0.032902    1.852070
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504292   0.000000
     3  C    2.559743   1.555583   0.000000
     4  C    3.579375   2.449076   1.533792   0.000000
     5  C    3.670023   2.387390   2.409637   1.515321   0.000000
     6  N    2.464459   1.488547   2.422913   2.347104   1.498598
     7  O    1.298564   2.411260   3.154531   4.474276   4.757651
     8  O    1.217364   2.375341   3.387576   4.045984   4.009781
     9  H    4.550457   3.343989   2.183767   1.082875   2.161216
    10  H    3.760815   2.988935   2.170197   1.085249   2.144574
    11  H    3.246320   2.160755   1.082540   2.178906   2.952730
    12  H    2.587763   2.202477   1.083560   2.182336   3.306248
    13  H    4.424209   3.315267   3.374335   2.204020   1.081289
    14  H    4.192397   2.747862   2.805365   2.174837   1.083124
    15  H    2.115759   1.084077   2.187367   3.151553   2.872887
    16  H    1.914954   2.465913   3.005690   4.467634   4.809365
    17  C    5.333305   6.301725   7.069810   7.127937   6.970131
    18  C    5.689077   6.897291   7.649242   7.953631   7.950811
    19  O    4.285467   5.158782   6.008742   6.068354   5.819489
    20  O    6.456679   7.282634   7.966172   7.815680   7.616556
    21  H    6.452399   7.094964   7.755588   7.438342   7.141788
    22  N    4.982424   6.327491   7.241999   7.790091   7.741557
    23  C    6.003407   7.441670   8.282123   8.967874   9.040115
    24  H    5.250847   6.527997   7.605269   8.120062   7.885083
    25  C    7.315039   8.692878   9.513113  10.043715  10.071752
    26  H    6.143594   7.604067   8.553216   9.358046   9.362648
    27  H    5.900115   7.361738   8.030386   8.779903   9.032530
    28  C    7.131978   8.368766   9.164869   9.468310   9.417634
    29  H    7.957113   9.333294  10.264759  10.819942  10.742382
    30  H    7.941199   9.339226  10.033716  10.582228  10.739096
    31  H    7.476136   8.646382   9.565770   9.806720   9.590570
    32  H    7.847223   9.039170   9.710839   9.919498   9.947940
    33  H    5.671099   6.884337   7.432415   7.750796   7.952025
    34  Cu   2.974194   4.344730   5.294710   5.963100   5.948961
    35  Cl   3.626316   4.838501   6.166930   6.995871   6.637576
    36  O    3.565623   4.821626   5.187756   5.790486   6.248329
    37  O    3.789045   3.763317   4.304994   3.766499   3.332861
    38  H    3.995549   5.298194   5.552075   6.308676   6.897056
    39  H    3.364145   4.409491   4.551725   5.037422   5.629308
    40  H    4.666783   4.486237   4.993311   4.231970   3.611456
    41  H    3.854600   4.175620   4.864846   4.547834   4.170302
    42  H    2.542006   2.120013   2.936312   2.705998   2.074641
    43  H    2.925462   2.085992   3.272201   3.250968   2.100086
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.658766   0.000000
     8  O    2.703145   2.182127   0.000000
     9  H    3.302596   5.319511   5.102933   0.000000
    10  H    2.745249   4.716440   3.946133   1.756075   0.000000
    11  H    3.145113   3.547806   4.252452   2.383228   3.022093
    12  H    3.174664   2.949868   3.320876   2.768306   2.366537
    13  H    2.111201   5.608664   4.510655   2.708290   2.433332
    14  H    2.099653   5.144314   4.718852   2.448853   3.050793
    15  H    2.089507   2.635864   3.116645   3.856038   3.894595
    16  H    3.888315   0.961427   3.012047   5.173974   4.890516
    17  C    5.918402   6.036228   4.121429   8.150985   6.507677
    18  C    6.805025   6.090768   4.554198   8.980461   7.362193
    19  O    4.720454   5.122790   3.071363   7.114598   5.541128
    20  O    6.718617   7.247502   5.248936   8.788673   7.102684
    21  H    6.357045   7.379177   5.271994   8.379371   6.721187
    22  N    6.439320   5.183337   3.962491   8.844147   7.374943
    23  C    7.734759   5.928871   5.128555   9.995406   8.554505
    24  H    6.520329   5.518138   4.228142   9.195309   7.777836
    25  C    8.813476   7.371349   6.327288  11.074145   9.527801
    26  H    7.983634   5.926510   5.389393  10.390446   9.057054
    27  H    7.800060   5.701648   5.125562   9.762086   8.335852
    28  C    8.250526   7.455120   6.010199  10.496057   8.866190
    29  H    9.425550   7.988805   6.986080  11.870063  10.358698
    30  H    9.535449   7.918759   6.996153  11.579473  10.012964
    31  H    8.394040   7.884999   6.325713  10.853806   9.248189
    32  H    8.880674   8.204749   6.714988  10.910892   9.224207
    33  H    6.909372   6.003240   4.608056   8.729289   7.082938
    34  Cu   4.619032   3.267551   2.007360   7.015959   5.689141
    35  Cl   5.146233   3.659252   3.119449   8.031983   7.027650
    36  O    5.245833   3.735847   2.812828   6.732262   5.264935
    37  O    2.757043   5.035642   3.042330   4.718393   3.247682
    38  H    5.921359   3.862084   3.461475   7.190884   5.826277
    39  H    4.799279   3.697003   2.718300   5.935177   4.434199
    40  H    3.280500   5.935738   3.950666   5.077077   3.723495
    41  H    3.350193   5.014225   2.866765   5.545199   4.009647
    42  H    1.039662   3.837057   2.303704   3.741367   2.684704
    43  H    1.013987   4.044268   3.112341   4.106734   3.717796
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751949   0.000000
    13  H    3.987298   4.149056   0.000000
    14  H    2.966631   3.845009   1.770495   0.000000
    15  H    2.285582   2.941801   3.855424   2.825292   0.000000
    16  H    3.098098   2.902954   5.767612   5.022303   2.390449
    17  C    8.093324   6.827051   6.860481   7.897293   7.108641
    18  C    8.618693   7.256447   7.992600   8.852338   7.652985
    19  O    7.020872   5.877129   5.753789   6.716826   5.950425
    20  O    9.021348   7.749367   7.336432   8.576184   8.127840
    21  H    8.817657   7.636821   6.747964   8.097650   7.948575
    22  N    8.114550   6.888027   7.949820   8.533362   6.934292
    23  C    9.090916   7.812949   9.318406   9.812695   7.995274
    24  H    8.457067   7.381316   8.053867   8.615857   7.040040
    25  C   10.386825   9.046637  10.218533  10.901807   9.306701
    26  H    9.280644   8.139488   9.712977  10.047723   8.023518
    27  H    8.814412   7.438705   9.372049   9.826375   7.959502
    28  C   10.123663   8.766933   9.414892  10.306555   9.078011
    29  H   11.112471   9.861158  10.884536  11.524831   9.867537
    30  H   10.901412   9.469987  10.901484  11.600783   9.992753
    31  H   10.525485   9.278020   9.523395  10.441291   9.301488
    32  H   10.701090   9.256996   9.881805  10.889521   9.819602
    33  H    8.404258   6.906269   8.031973   8.898497   7.714950
    34  Cu   6.132697   5.009109   6.313270   6.687503   4.953525
    35  Cl   6.776430   6.158914   7.090960   7.094403   4.986326
    36  O    6.077411   4.539990   6.604563   7.126627   5.657508
    37  O    5.324288   4.511039   3.011232   4.314870   4.656423
    38  H    6.343822   4.786630   7.340083   7.729706   6.066406
    39  H    5.481820   3.856137   5.970370   6.549280   5.342624
    40  H    5.968272   5.293025   3.011317   4.530396   5.306983
    41  H    5.901504   4.946146   3.936051   5.122869   5.051079
    42  H    3.851131   3.416370   2.284936   2.932154   2.933993
    43  H    3.820125   4.078981   2.531281   2.326273   2.247366
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.975664   0.000000
    18  C    7.051284   1.499369   0.000000
    19  O    6.030366   1.217627   2.366816   0.000000
    20  O    8.171017   1.304054   2.365719   2.228843   0.000000
    21  H    8.263644   1.878464   3.209753   2.335869   0.963379
    22  N    6.129955   2.422058   1.473140   2.684511   3.573336
    23  C    6.826984   3.668155   2.312453   4.125830   4.640605
    24  H    6.442779   2.627374   2.025099   2.804622   3.686598
    25  C    8.292141   3.802862   2.393451   4.628959   4.388423
    26  H    6.767743   4.468557   3.248813   4.764024   5.492689
    27  H    6.567844   4.080769   2.716591   4.488367   5.067864
    28  C    8.412173   2.631729   1.524754   3.682611   2.934845
    29  H    8.892190   4.487682   3.223509   5.276802   5.006187
    30  H    8.820474   4.503320   3.048142   5.389879   4.985049
    31  H    8.838782   2.799884   2.156918   3.796653   2.918268
    32  H    9.160647   3.081692   2.173857   4.252802   3.008778
    33  H    6.943532   2.066970   1.089582   2.813418   2.806780
    34  Cu   4.224464   3.021196   2.904903   2.420163   4.318457
    35  Cl   4.404296   4.556511   4.419307   3.919889   5.775291
    36  O    4.613157   3.397087   3.099809   3.133912   4.486974
    37  O    5.665847   3.888438   5.119657   2.863914   4.334196
    38  H    4.664979   4.201129   3.635584   4.046014   5.272216
    39  H    4.496177   3.741423   3.753630   3.331290   4.707514
    40  H    6.531731   4.295327   5.658013   3.380560   4.492801
    41  H    5.762159   2.942966   4.202858   1.916163   3.455716
    42  H    4.286905   4.969251   5.943150   3.787485   5.713227
    43  H    4.251841   6.150979   7.064703   4.933787   6.944962
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277015   0.000000
    23  C    5.469044   1.483150   0.000000
    24  H    4.317380   1.014662   2.017105   0.000000
    25  C    5.316698   2.402205   1.544123   2.682038   0.000000
    26  H    6.274119   2.105517   1.081822   2.264484   2.217539
    27  H    5.888113   2.092443   1.083821   2.893176   2.186604
    28  C    3.878844   2.373314   2.461944   2.582646   1.545995
    29  H    5.902834   3.040291   2.182540   2.982106   1.084060
    30  H    5.940817   3.232748   2.173188   3.688817   1.084091
    31  H    3.764626   2.809724   3.094882   2.611302   2.186902
    32  H    3.956750   3.310886   3.303172   3.633071   2.206932
    33  H    3.606967   2.073938   2.590355   2.905277   2.772581
    34  Cu   4.686502   2.008546   3.132411   2.399217   4.361357
    35  Cl   6.087526   3.124705   3.918142   2.795053   5.167234
    36  O    4.910637   2.900691   3.586891   3.762573   4.645067
    37  O    3.812006   5.332461   6.752109   5.471521   7.435678
    38  H    5.770743   3.310107   3.616284   4.233797   4.746317
    39  H    4.975834   3.734469   4.524401   4.535311   5.508618
    40  H    3.798492   5.991929   7.437183   6.044734   7.994375
    41  H    3.022656   4.467571   5.904202   4.587530   6.518466
    42  H    5.335313   5.731784   7.084883   5.840281   8.057801
    43  H    6.562407   6.607189   7.926690   6.533532   8.990032
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758608   0.000000
    28  C    3.316888   3.073798   0.000000
    29  H    2.387508   2.994424   2.179744   0.000000
    30  H    2.850420   2.337882   2.189057   1.750193   0.000000
    31  H    3.724151   3.912958   1.085947   2.336886   2.989142
    32  H    4.227981   3.683327   1.082863   2.853028   2.376639
    33  H    3.631781   2.540780   2.149463   3.783392   3.075739
    34  Cu   3.432513   3.256380   4.237451   5.002466   5.065151
    35  Cl   3.578672   4.381890   5.338247   5.381179   6.047330
    36  O    4.242317   3.131425   4.486320   5.577651   4.960340
    37  O    7.306599   6.900917   6.489412   8.123833   8.117243
    38  H    4.202105   2.912392   4.856967   5.687693   4.903270
    39  H    5.191289   4.068965   5.192023   6.460027   5.800659
    40  H    8.007669   7.655077   6.925317   8.639730   8.697204
    41  H    6.487267   6.120493   5.545352   7.190037   7.224413
    42  H    7.437383   7.177253   7.386197   8.701152   8.772545
    43  H    8.080725   8.112727   8.436647   9.501162   9.792848
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755645   0.000000
    33  H    3.035646   2.404044   0.000000
    34  Cu   4.620488   5.048801   3.103037   0.000000
    35  Cl   5.380445   6.353488   4.965356   2.255188   0.000000
    36  O    5.228364   4.939139   2.549862   2.048597   4.220732
    37  O    6.600255   6.906732   5.227506   4.121478   5.394229
    38  H    5.695723   5.275501   2.972675   2.642908   4.595509
    39  H    5.904399   5.550001   3.155534   2.639678   4.799874
    40  H    6.931247   7.285618   5.833010   4.948031   6.093430
    41  H    5.638255   5.988714   4.396044   3.480052   4.841062
    42  H    7.530326   7.965748   6.050723   4.046739   4.885899
    43  H    8.461990   9.138309   7.314063   4.861776   4.970147
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.426512   0.000000
    38  H    0.958863   5.334487   0.000000
    39  H    0.958637   3.976751   1.540287   0.000000
    40  H    5.300216   0.955671   6.223400   4.858168   0.000000
    41  H    3.913029   0.962518   4.860860   3.633913   1.540196
    42  H    4.607824   1.747818   5.382293   4.162045   2.385322
    43  H    5.827794   3.186640   6.523418   5.506611   3.561126
                   41         42         43
    41  H    0.000000
    42  H    2.318553   0.000000
    43  H    3.677525   1.642940   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.60D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.236829   -1.170144    0.163506
      2          6           0       -3.635477   -0.700276   -0.129585
      3          6           0       -4.456998   -0.360058    1.146813
      4          6           0       -4.885987    1.100804    0.961429
      5          6           0       -4.839745    1.320426   -0.537179
      6          7           0       -3.616357    0.551600   -0.934702
      7          8           0       -2.072541   -2.364009    0.647203
      8          8           0       -1.276709   -0.443804   -0.016981
      9          1           0       -5.875979    1.286230    1.359108
     10          1           0       -4.191071    1.771393    1.456573
     11          1           0       -5.311144   -1.023330    1.195798
     12          1           0       -3.875014   -0.497516    2.050418
     13          1           0       -4.719821    2.349344   -0.847228
     14          1           0       -5.687032    0.880101   -1.048430
     15          1           0       -4.138731   -1.459812   -0.717006
     16          1           0       -2.877368   -2.883187    0.731170
     17          6           0        2.097377    1.914930   -0.212162
     18          6           0        3.045909    0.928058    0.399785
     19          8           0        0.973979    1.579384   -0.540798
     20          8           0        2.554276    3.132973   -0.302549
     21          1           0        1.882920    3.728205   -0.653375
     22          7           0        2.685642   -0.428772   -0.046715
     23          6           0        3.753400   -1.268465    0.548721
     24          1           0        2.822898   -0.466773   -1.051332
     25          6           0        5.031801   -0.406144    0.468668
     26          1           0        3.817250   -2.203493    0.008364
     27          1           0        3.483136   -1.481079    1.576544
     28          6           0        4.547770    1.028557    0.156502
     29          1           0        5.695859   -0.764759   -0.309541
     30          1           0        5.572964   -0.446856    1.407145
     31          1           0        4.744718    1.292646   -0.878268
     32          1           0        5.008896    1.777396    0.788320
     33          1           0        2.847108    0.976496    1.469982
     34         29           0        0.705611   -0.754746    0.039727
     35         17           0        0.693999   -2.142810   -1.737635
     36          8           0        0.655603   -0.208293    2.013464
     37          8           0       -1.730664    2.521034   -0.526322
     38          1           0        0.855782   -0.872162    2.675751
     39          1           0       -0.107956    0.278147    2.328644
     40          1           0       -1.878198    3.332790   -1.008599
     41          1           0       -0.791792    2.321345   -0.597623
     42          1           0       -2.782845    1.141981   -0.740783
     43          1           0       -3.599149    0.354102   -1.929121
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4627323      0.1603423      0.1371718
 Leave Link  202 at Fri Jul  8 13:26:14 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2530.8979988711 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3090
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.21D-09
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     225
 GePol: Fraction of low-weight points (<1% of avg)   =       7.28%
 GePol: Cavity surface area                          =    403.701 Ang**2
 GePol: Cavity volume                                =    432.909 Ang**3
 Leave Link  301 at Fri Jul  8 13:26:14 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.49D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.21D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   548   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 13:26:15 2022, MaxMem=  1073741824 cpu:        18.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 13:26:15 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001039    0.000480   -0.000412 Ang=   0.14 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16138241929    
 Leave Link  401 at Fri Jul  8 13:26:21 2022, MaxMem=  1073741824 cpu:        74.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28644300.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.77D-15 for   3063.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.66D-15 for   2364    514.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3063.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.79D-09 for   1873   1833.
 Iteration    2 A*A^-1 deviation from unit magnitude is 2.89D-15 for    182.
 Iteration    2 A*A^-1 deviation from orthogonality  is 3.04D-15 for   2169    613.
 Iteration    2 A^-1*A deviation from unit magnitude is 1.11D-15 for   2903.
 Iteration    2 A^-1*A deviation from orthogonality  is 3.12D-16 for   2313    360.
 E= -3055.56882715558    
 DIIS: error= 2.58D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.56882715558     IErMin= 1 ErrMin= 2.58D-03
 ErrMax= 2.58D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
 IDIUse=3 WtCom= 9.74D-01 WtEn= 2.58D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.479 Goal=   None    Shift=    0.000
 GapD=    0.479 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=1.53D-03 MaxDP=3.38D-01              OVMax= 1.10D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.30D-03    CP:  9.90D-01
 E= -3055.57354654013     Delta-E=       -0.004719384547 Rises=F Damp=F
 DIIS: error= 3.11D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57354654013     IErMin= 2 ErrMin= 3.11D-04
 ErrMax= 3.11D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 2.12D-02
 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.11D-03
 Coeff-Com: -0.718D-01 0.107D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.716D-01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.69D-04 MaxDP=2.80D-02 DE=-4.72D-03 OVMax= 2.58D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.29D-04    CP:  9.90D-01  1.08D+00
 E= -3055.57371220109     Delta-E=       -0.000165660957 Rises=F Damp=F
 DIIS: error= 7.05D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57371220109     IErMin= 3 ErrMin= 7.05D-05
 ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-05 BMatP= 3.41D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.228D-01 0.199D+00 0.824D+00
 Coeff:     -0.228D-01 0.199D+00 0.824D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.65D-05 MaxDP=2.96D-03 DE=-1.66D-04 OVMax= 9.25D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  3.47D-05    CP:  9.90D-01  1.08D+00  9.48D-01
 E= -3055.57372133914     Delta-E=       -0.000009138052 Rises=F Damp=F
 DIIS: error= 5.86D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57372133914     IErMin= 4 ErrMin= 5.86D-05
 ErrMax= 5.86D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-05 BMatP= 4.74D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.410D-03-0.780D-01 0.396D+00 0.682D+00
 Coeff:      0.410D-03-0.780D-01 0.396D+00 0.682D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.94D-05 MaxDP=3.55D-03 DE=-9.14D-06 OVMax= 3.57D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  8.85D-06    CP:  9.90D-01  1.08D+00  1.05D+00  8.47D-01
 E= -3055.57372593588     Delta-E=       -0.000004596737 Rises=F Damp=F
 DIIS: error= 1.68D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57372593588     IErMin= 5 ErrMin= 1.68D-05
 ErrMax= 1.68D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-07 BMatP= 2.07D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.850D-03-0.356D-01 0.121D+00 0.251D+00 0.663D+00
 Coeff:      0.850D-03-0.356D-01 0.121D+00 0.251D+00 0.663D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.10D-06 MaxDP=9.28D-04 DE=-4.60D-06 OVMax= 2.45D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  4.39D-06    CP:  9.90D-01  1.08D+00  1.07D+00  8.41D-01  8.31D-01
 E= -3055.57372634701     Delta-E=       -0.000000411136 Rises=F Damp=F
 DIIS: error= 1.59D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57372634701     IErMin= 6 ErrMin= 1.59D-05
 ErrMax= 1.59D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-07 BMatP= 7.71D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.261D-03-0.433D-03-0.221D-01-0.219D-01 0.245D+00 0.799D+00
 Coeff:      0.261D-03-0.433D-03-0.221D-01-0.219D-01 0.245D+00 0.799D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.05D-06 MaxDP=5.62D-04 DE=-4.11D-07 OVMax= 3.05D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  2.03D-06    CP:  9.90D-01  1.08D+00  1.08D+00  8.51D-01  9.46D-01
                    CP:  1.24D+00
 E= -3055.57372672375     Delta-E=       -0.000000376738 Rises=F Damp=F
 DIIS: error= 1.36D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57372672375     IErMin= 7 ErrMin= 1.36D-05
 ErrMax= 1.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-07 BMatP= 3.20D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.338D-03 0.162D-01-0.586D-01-0.118D+00-0.262D+00 0.139D+00
 Coeff-Com:  0.128D+01
 Coeff:     -0.338D-03 0.162D-01-0.586D-01-0.118D+00-0.262D+00 0.139D+00
 Coeff:      0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.66D-06 MaxDP=7.57D-04 DE=-3.77D-07 OVMax= 5.22D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.94D-06    CP:  9.90D-01  1.08D+00  1.09D+00  8.54D-01  1.10D+00
                    CP:  1.77D+00  2.07D+00
 E= -3055.57372726131     Delta-E=       -0.000000537558 Rises=F Damp=F
 DIIS: error= 1.11D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57372726131     IErMin= 8 ErrMin= 1.11D-05
 ErrMax= 1.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-07 BMatP= 2.10D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.359D-03 0.390D-02 0.120D-01 0.608D-03-0.323D+00-0.854D+00
 Coeff-Com:  0.234D+00 0.193D+01
 Coeff:     -0.359D-03 0.390D-02 0.120D-01 0.608D-03-0.323D+00-0.854D+00
 Coeff:      0.234D+00 0.193D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.22D-06 MaxDP=1.78D-03 DE=-5.38D-07 OVMax= 1.06D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  4.41D-06    CP:  9.90D-01  1.08D+00  1.10D+00  8.58D-01  1.35D+00
                    CP:  2.43D+00  3.00D+00  2.84D+00
 E= -3055.57372803777     Delta-E=       -0.000000776459 Rises=F Damp=F
 DIIS: error= 6.49D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57372803777     IErMin= 9 ErrMin= 6.49D-06
 ErrMax= 6.49D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.05D-08 BMatP= 1.44D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.128D-03-0.127D-01 0.581D-01 0.107D+00 0.810D-01-0.555D+00
 Coeff-Com: -0.110D+01 0.989D+00 0.143D+01
 Coeff:      0.128D-03-0.127D-01 0.581D-01 0.107D+00 0.810D-01-0.555D+00
 Coeff:     -0.110D+01 0.989D+00 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-05 MaxDP=1.76D-03 DE=-7.76D-07 OVMax= 1.21D-03

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  5.45D-06    CP:  9.90D-01  1.09D+00  1.12D+00  8.43D-01  1.54D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.44D+00
 E= -3055.57372842469     Delta-E=       -0.000000386919 Rises=F Damp=F
 DIIS: error= 1.95D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57372842469     IErMin=10 ErrMin= 1.95D-06
 ErrMax= 1.95D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-09 BMatP= 6.05D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.886D-04-0.476D-02 0.175D-01 0.352D-01 0.708D-01-0.662D-01
 Coeff-Com: -0.400D+00 0.719D-01 0.476D+00 0.800D+00
 Coeff:      0.886D-04-0.476D-02 0.175D-01 0.352D-01 0.708D-01-0.662D-01
 Coeff:     -0.400D+00 0.719D-01 0.476D+00 0.800D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.68D-06 MaxDP=5.91D-04 DE=-3.87D-07 OVMax= 1.85D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.09D-06    CP:  9.90D-01  1.09D+00  1.12D+00  8.50D-01  1.61D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.08D+00
 E= -3055.57372843851     Delta-E=       -0.000000013822 Rises=F Damp=F
 DIIS: error= 1.20D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57372843851     IErMin=11 ErrMin= 1.20D-06
 ErrMax= 1.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-09 BMatP= 7.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.137D-04 0.682D-03-0.533D-02-0.814D-02 0.166D-01 0.103D+00
 Coeff-Com:  0.609D-01-0.204D+00-0.106D+00 0.407D+00 0.736D+00
 Coeff:      0.137D-04 0.682D-03-0.533D-02-0.814D-02 0.166D-01 0.103D+00
 Coeff:      0.609D-01-0.204D+00-0.106D+00 0.407D+00 0.736D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.69D-07 MaxDP=1.57D-04 DE=-1.38D-08 OVMax= 6.00D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.79D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.47D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00  1.18D+00
                    CP:  8.26D-01
 E= -3055.57372844184     Delta-E=       -0.000000003331 Rises=F Damp=F
 DIIS: error= 1.27D-06 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57372844184     IErMin=11 ErrMin= 1.20D-06
 ErrMax= 1.27D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 3.16D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-04 0.125D-02-0.562D-02-0.103D-01-0.910D-02 0.519D-01
 Coeff-Com:  0.103D+00-0.879D-01-0.135D+00-0.246D-01 0.289D+00 0.828D+00
 Coeff:     -0.134D-04 0.125D-02-0.562D-02-0.103D-01-0.910D-02 0.519D-01
 Coeff:      0.103D+00-0.879D-01-0.135D+00-0.246D-01 0.289D+00 0.828D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.90D-07 MaxDP=1.14D-04 DE=-3.33D-09 OVMax= 2.47D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.54D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.49D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.85D+00  1.16D+00
                    CP:  1.13D+00  1.12D+00
 E= -3055.57372844363     Delta-E=       -0.000000001791 Rises=F Damp=F
 DIIS: error= 1.12D-06 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57372844363     IErMin=13 ErrMin= 1.12D-06
 ErrMax= 1.12D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 1.34D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.144D-04 0.291D-04 0.138D-02 0.146D-02-0.148D-01-0.482D-01
 Coeff-Com: -0.102D-02 0.102D+00 0.178D-01-0.274D+00-0.358D+00 0.286D+00
 Coeff-Com:  0.129D+01
 Coeff:     -0.144D-04 0.291D-04 0.138D-02 0.146D-02-0.148D-01-0.482D-01
 Coeff:     -0.102D-02 0.102D+00 0.178D-01-0.274D+00-0.358D+00 0.286D+00
 Coeff:      0.129D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.90D-07 MaxDP=7.87D-05 DE=-1.79D-09 OVMax= 3.79D-05

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.58D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.48D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.84D+00  1.17D+00
                    CP:  1.16D+00  1.63D+00  2.21D+00
 E= -3055.57372844642     Delta-E=       -0.000000002787 Rises=F Damp=F
 DIIS: error= 9.16D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57372844642     IErMin=14 ErrMin= 9.16D-07
 ErrMax= 9.16D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-10 BMatP= 9.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.971D-05-0.144D-02 0.712D-02 0.126D-01 0.418D-02-0.803D-01
 Coeff-Com: -0.118D+00 0.144D+00 0.162D+00-0.868D-01-0.513D+00-0.728D+00
 Coeff-Com:  0.447D+00 0.175D+01
 Coeff:      0.971D-05-0.144D-02 0.712D-02 0.126D-01 0.418D-02-0.803D-01
 Coeff:     -0.118D+00 0.144D+00 0.162D+00-0.868D-01-0.513D+00-0.728D+00
 Coeff:      0.447D+00 0.175D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.09D-07 MaxDP=9.16D-05 DE=-2.79D-09 OVMax= 7.07D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.77D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.49D-01  1.60D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.82D+00  1.14D+00
                    CP:  1.39D+00  2.08D+00  3.00D+00  2.72D+00
 E= -3055.57372844970     Delta-E=       -0.000000003281 Rises=F Damp=F
 DIIS: error= 4.91D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57372844970     IErMin=15 ErrMin= 4.91D-07
 ErrMax= 4.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-10 BMatP= 5.81D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.154D-04-0.957D-03 0.377D-02 0.722D-02 0.121D-01-0.221D-01
 Coeff-Com: -0.756D-01 0.298D-01 0.930D-01 0.121D+00-0.135D+00-0.573D+00
 Coeff-Com: -0.601D+00 0.120D+01 0.935D+00
 Coeff:      0.154D-04-0.957D-03 0.377D-02 0.722D-02 0.121D-01-0.221D-01
 Coeff:     -0.756D-01 0.298D-01 0.930D-01 0.121D+00-0.135D+00-0.573D+00
 Coeff:     -0.601D+00 0.120D+01 0.935D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.61D-07 MaxDP=1.04D-04 DE=-3.28D-09 OVMax= 4.97D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  1.93D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.48D-01  1.59D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.78D+00  1.14D+00
                    CP:  1.36D+00  2.45D+00  3.00D+00  3.00D+00  1.79D+00
 E= -3055.57372845065     Delta-E=       -0.000000000947 Rises=F Damp=F
 DIIS: error= 1.81D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57372845065     IErMin=16 ErrMin= 1.81D-07
 ErrMax= 1.81D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-11 BMatP= 3.12D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.851D-06 0.370D-03-0.199D-02-0.344D-02 0.725D-03 0.261D-01
 Coeff-Com:  0.307D-01-0.488D-01-0.441D-01 0.628D-01 0.142D+00 0.221D+00
 Coeff-Com: -0.371D+00-0.368D+00 0.146D+00 0.121D+01
 Coeff:     -0.851D-06 0.370D-03-0.199D-02-0.344D-02 0.725D-03 0.261D-01
 Coeff:      0.307D-01-0.488D-01-0.441D-01 0.628D-01 0.142D+00 0.221D+00
 Coeff:     -0.371D+00-0.368D+00 0.146D+00 0.121D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.01D-07 MaxDP=2.27D-05 DE=-9.47D-10 OVMax= 2.40D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.05D-07    CP:  9.90D-01  1.09D+00  1.12D+00  8.48D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.77D+00  1.15D+00
                    CP:  1.32D+00  2.54D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.53D+00
 E= -3055.57372845082     Delta-E=       -0.000000000177 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57372845082     IErMin=17 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 5.03D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.247D-05 0.269D-03-0.126D-02-0.226D-02-0.146D-02 0.126D-01
 Coeff-Com:  0.219D-01-0.218D-01-0.294D-01 0.747D-02 0.649D-01 0.171D+00
 Coeff-Com: -0.629D-01-0.286D+00-0.972D-01 0.433D+00 0.790D+00
 Coeff:     -0.247D-05 0.269D-03-0.126D-02-0.226D-02-0.146D-02 0.126D-01
 Coeff:      0.219D-01-0.218D-01-0.294D-01 0.747D-02 0.649D-01 0.171D+00
 Coeff:     -0.629D-01-0.286D+00-0.972D-01 0.433D+00 0.790D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.27D-08 MaxDP=2.50D-05 DE=-1.77D-10 OVMax= 3.96D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.65D-08    CP:  9.90D-01  1.09D+00  1.12D+00  8.47D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.15D+00
                    CP:  1.30D+00  2.57D+00  3.00D+00  3.00D+00  2.09D+00
                    CP:  1.61D+00  1.55D+00
 E= -3055.57372845078     Delta-E=        0.000000000043 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3055.57372845082     IErMin=18 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-12 BMatP= 1.06D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.595D-07-0.747D-04 0.423D-03 0.721D-03-0.352D-03-0.599D-02
 Coeff-Com: -0.644D-02 0.116D-01 0.916D-02-0.152D-01-0.381D-01-0.379D-01
 Coeff-Com:  0.854D-01 0.933D-01-0.650D-01-0.306D+00 0.899D-01 0.118D+01
 Coeff:     -0.595D-07-0.747D-04 0.423D-03 0.721D-03-0.352D-03-0.599D-02
 Coeff:     -0.644D-02 0.116D-01 0.916D-02-0.152D-01-0.381D-01-0.379D-01
 Coeff:      0.854D-01 0.933D-01-0.650D-01-0.306D+00 0.899D-01 0.118D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.96D-08 MaxDP=1.92D-05 DE= 4.27D-11 OVMax= 1.47D-06

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.27D-08    CP:  9.90D-01  1.09D+00  1.12D+00  8.47D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.15D+00
                    CP:  1.30D+00  2.60D+00  3.00D+00  3.00D+00  2.04D+00
                    CP:  1.60D+00  2.06D+00  1.81D+00
 E= -3055.57372845084     Delta-E=       -0.000000000062 Rises=F Damp=F
 DIIS: error= 8.18D-09 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -3055.57372845084     IErMin=19 ErrMin= 8.18D-09
 ErrMax= 8.18D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.58D-13 BMatP= 2.27D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.380D-06-0.624D-04 0.310D-03 0.547D-03 0.155D-03-0.352D-02
 Coeff-Com: -0.517D-02 0.642D-02 0.703D-02-0.463D-02-0.209D-01-0.351D-01
 Coeff-Com:  0.274D-01 0.736D-01-0.209D-02-0.146D+00-0.111D+00 0.286D+00
 Coeff-Com:  0.927D+00
 Coeff:      0.380D-06-0.624D-04 0.310D-03 0.547D-03 0.155D-03-0.352D-02
 Coeff:     -0.517D-02 0.642D-02 0.703D-02-0.463D-02-0.209D-01-0.351D-01
 Coeff:      0.274D-01 0.736D-01-0.209D-02-0.146D+00-0.111D+00 0.286D+00
 Coeff:      0.927D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.53D-08 MaxDP=6.03D-06 DE=-6.18D-11 OVMax= 4.19D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  4.88D-09    CP:  9.90D-01  1.09D+00  1.12D+00  8.47D-01  1.58D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.76D+00  1.16D+00
                    CP:  1.29D+00  2.61D+00  3.00D+00  3.00D+00  2.03D+00
                    CP:  1.58D+00  2.22D+00  2.05D+00  1.40D+00
 E= -3055.57372845091     Delta-E=       -0.000000000064 Rises=F Damp=F
 DIIS: error= 3.85D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57372845091     IErMin=20 ErrMin= 3.85D-09
 ErrMax= 3.85D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-13 BMatP= 4.58D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.136D-06 0.327D-05-0.313D-04-0.481D-04 0.145D-03 0.678D-03
 Coeff-Com:  0.356D-03-0.144D-02-0.585D-03 0.281D-02 0.506D-02 0.878D-03
 Coeff-Com: -0.161D-01-0.712D-02 0.189D-01 0.480D-01-0.594D-01-0.272D+00
 Coeff-Com:  0.280D+00 0.100D+01
 Coeff:      0.136D-06 0.327D-05-0.313D-04-0.481D-04 0.145D-03 0.678D-03
 Coeff:      0.356D-03-0.144D-02-0.585D-03 0.281D-02 0.506D-02 0.878D-03
 Coeff:     -0.161D-01-0.712D-02 0.189D-01 0.480D-01-0.594D-01-0.272D+00
 Coeff:      0.280D+00 0.100D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.78D-09 MaxDP=2.02D-06 DE=-6.37D-11 OVMax= 2.56D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57372845098     Delta-E=       -0.000000000074 Rises=F Damp=F
 DIIS: error= 1.65D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -3055.57372845098     IErMin=20 ErrMin= 1.65D-09
 ErrMax= 1.65D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-14 BMatP= 1.32D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.132D-04-0.705D-04-0.121D-03 0.329D-05 0.874D-03 0.116D-02
 Coeff-Com: -0.165D-02-0.157D-02 0.134D-02 0.600D-02 0.643D-02-0.698D-02
 Coeff-Com: -0.193D-01 0.558D-02 0.410D-01 0.139D-01-0.115D+00-0.159D+00
 Coeff-Com:  0.175D+00 0.105D+01
 Coeff:      0.132D-04-0.705D-04-0.121D-03 0.329D-05 0.874D-03 0.116D-02
 Coeff:     -0.165D-02-0.157D-02 0.134D-02 0.600D-02 0.643D-02-0.698D-02
 Coeff:     -0.193D-01 0.558D-02 0.410D-01 0.139D-01-0.115D+00-0.159D+00
 Coeff:      0.175D+00 0.105D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.43D-08 MaxDP=7.06D-06 DE=-7.37D-11 OVMax= 1.06D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  2.61D-08    CP:  1.00D+00
 E= -3055.57372845086     Delta-E=        0.000000000120 Rises=F Damp=F
 DIIS: error= 7.15D-10 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -3055.57372845098     IErMin=20 ErrMin= 7.15D-10
 ErrMax= 7.15D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-15 BMatP= 2.80D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.602D-06 0.114D-05-0.153D-04-0.375D-04 0.133D-04 0.822D-04
 Coeff-Com: -0.924D-06-0.363D-03 0.109D-03-0.242D-03 0.278D-02-0.179D-02
 Coeff-Com: -0.157D-02-0.353D-02 0.107D-01 0.294D-01-0.683D-01-0.143D+00
 Coeff-Com:  0.159D+00 0.102D+01
 Coeff:      0.602D-06 0.114D-05-0.153D-04-0.375D-04 0.133D-04 0.822D-04
 Coeff:     -0.924D-06-0.363D-03 0.109D-03-0.242D-03 0.278D-02-0.179D-02
 Coeff:     -0.157D-02-0.353D-02 0.107D-01 0.294D-01-0.683D-01-0.143D+00
 Coeff:      0.159D+00 0.102D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.72D-09 MaxDP=2.19D-06 DE= 1.20D-10 OVMax= 3.62D-08

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.53D-09    CP:  1.00D+00  1.21D+00
 E= -3055.57372845090     Delta-E=       -0.000000000037 Rises=F Damp=F
 DIIS: error= 2.75D-10 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57372845098     IErMin=20 ErrMin= 2.75D-10
 ErrMax= 2.75D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-16 BMatP= 4.68D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-2.49D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-2.49D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-2.54D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-2.54D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.54D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.642D-05-0.473D-04-0.155D-04-0.250D-03 0.674D-03 0.240D-03
 Coeff-Com: -0.561D-03-0.266D-02 0.155D-02 0.143D-01-0.825D-03-0.506D-01
 Coeff-Com: -0.913D-01 0.265D+00 0.865D+00
 Coeff:      0.642D-05-0.473D-04-0.155D-04-0.250D-03 0.674D-03 0.240D-03
 Coeff:     -0.561D-03-0.266D-02 0.155D-02 0.143D-01-0.825D-03-0.506D-01
 Coeff:     -0.913D-01 0.265D+00 0.865D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.71D-09 MaxDP=9.58D-07 DE=-3.73D-11 OVMax= 1.60D-08

 Error on total polarization charges =  0.01386
 SCF Done:  E(UBHandHLYP) =  -3055.57372845     A.U. after   23 cycles
            NFock= 23  Conv=0.47D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044809274657D+03 PE=-1.226082053279D+04 EE= 3.629539530812D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 13:34:10 2022, MaxMem=  1073741824 cpu:      7418.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.10300944D+03


 **** Warning!!: The largest beta MO coefficient is  0.10914224D+03

 Leave Link  801 at Fri Jul  8 13:34:10 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 13:34:11 2022, MaxMem=  1073741824 cpu:        17.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 13:34:12 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     267
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 13:46:13 2022, MaxMem=  1073741824 cpu:     11511.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.16D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.03D+01 3.48D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.95D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.13D-03 5.42D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 5.01D-05 5.95D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.45D-07 5.39D-05.
    106 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.81D-09 3.75D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.67D-11 3.90D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.22D-13 2.78D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.09D-14 5.20D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 6.75D-15 5.00D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.78D-14
 Solved reduced A of dimension   927 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.39 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 14:48:39 2022, MaxMem=  1073741824 cpu:     59830.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     267
 Leave Link  701 at Fri Jul  8 14:48:57 2022, MaxMem=  1073741824 cpu:       294.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 14:48:58 2022, MaxMem=  1073741824 cpu:         0.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 14:57:17 2022, MaxMem=  1073741824 cpu:      7982.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.33669117D+00 2.27885065D+00 2.44044009D+00
 Polarizability= 2.37702808D+02 4.48565670D+00 2.23179428D+02
                 2.81153804D+00 1.24375497D+00 1.94273795D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000336    0.000099264   -0.000025766
      2        6           0.000009072   -0.000173624   -0.000103308
      3        6          -0.000104857    0.000092394    0.000007313
      4        6           0.000221320   -0.000026187    0.000101386
      5        6          -0.000132297    0.000068740    0.000040290
      6        7           0.000055724   -0.000191373    0.000130642
      7        8           0.000004386    0.000011388   -0.000011421
      8        8           0.000017057   -0.000028689    0.000051509
      9        1           0.000008436   -0.000000109   -0.000019149
     10        1          -0.000174607   -0.000077361   -0.000005963
     11        1          -0.000001902   -0.000028966   -0.000006409
     12        1          -0.000023836   -0.000012876    0.000019119
     13        1          -0.000093183    0.000024966   -0.000020235
     14        1           0.000004491    0.000189263   -0.000114605
     15        1          -0.000054099    0.000043784   -0.000013210
     16        1          -0.000000205   -0.000017653    0.000033947
     17        6           0.000054480   -0.000044450   -0.000007291
     18        6          -0.000008256    0.000003806    0.000007336
     19        8           0.000035073    0.000051926   -0.000012408
     20        8          -0.000015037    0.000031376   -0.000012787
     21        1          -0.000007805    0.000010971   -0.000021864
     22        7           0.000001919   -0.000008827    0.000000434
     23        6           0.000001515   -0.000006772    0.000020755
     24        1          -0.000002415    0.000016790    0.000000233
     25        6          -0.000004885   -0.000003964    0.000014930
     26        1           0.000003094   -0.000003297    0.000021716
     27        1          -0.000002956   -0.000011266    0.000016390
     28        6           0.000004689   -0.000004935    0.000001690
     29        1          -0.000000047    0.000001068    0.000010915
     30        1          -0.000000731   -0.000010033    0.000009728
     31        1          -0.000000901    0.000006186   -0.000010690
     32        1          -0.000001016   -0.000001845   -0.000005659
     33        1          -0.000003348   -0.000012971   -0.000001481
     34       29          -0.000016111    0.000020302    0.000015849
     35       17           0.000004299    0.000007723    0.000011228
     36        8           0.000007099   -0.000016002    0.000000582
     37        8          -0.000044236    0.000065557    0.000031869
     38        1          -0.000000827   -0.000013885    0.000005357
     39        1           0.000002586   -0.000010381    0.000000119
     40        1           0.000000855    0.000022026    0.000001117
     41        1           0.000036677   -0.000029993    0.000002008
     42        1           0.000077624   -0.000009412   -0.000132754
     43        1           0.000143493   -0.000022659   -0.000031460
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000221320 RMS     0.000055079
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 14:57:17 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000482491 RMS     0.000077898
 Search for a local minimum.
 Step number  15 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .77898D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  3.87D-06 DEPred=-3.86D-05 R=-1.00D-01
 Trust test=-1.00D-01 RLast= 3.09D-01 DXMaxT set to 2.52D-01
 ITU= -1  1  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---    0.00043   0.00045   0.00077   0.00088   0.00223
     Eigenvalues ---    0.00292   0.00323   0.00373   0.00384   0.00551
     Eigenvalues ---    0.00656   0.00753   0.00821   0.01094   0.01282
     Eigenvalues ---    0.01378   0.01420   0.01584   0.01833   0.01908
     Eigenvalues ---    0.01980   0.02077   0.02187   0.02524   0.02689
     Eigenvalues ---    0.03205   0.03336   0.03762   0.04093   0.04141
     Eigenvalues ---    0.04152   0.04177   0.04227   0.04314   0.04387
     Eigenvalues ---    0.04422   0.04467   0.04564   0.04577   0.04614
     Eigenvalues ---    0.04841   0.05105   0.05145   0.05322   0.05349
     Eigenvalues ---    0.05459   0.05502   0.05802   0.06197   0.06219
     Eigenvalues ---    0.06392   0.06460   0.06708   0.06743   0.06862
     Eigenvalues ---    0.07021   0.07142   0.07283   0.07549   0.08186
     Eigenvalues ---    0.08393   0.09264   0.09628   0.09751   0.10235
     Eigenvalues ---    0.10304   0.10500   0.10604   0.11351   0.12708
     Eigenvalues ---    0.13360   0.14255   0.15722   0.16802   0.17371
     Eigenvalues ---    0.19926   0.21326   0.22156   0.23382   0.23760
     Eigenvalues ---    0.24466   0.25040   0.25428   0.25864   0.26310
     Eigenvalues ---    0.26798   0.28652   0.29115   0.30203   0.30979
     Eigenvalues ---    0.32087   0.32559   0.33805   0.35480   0.35697
     Eigenvalues ---    0.36000   0.36049   0.36105   0.36410   0.36472
     Eigenvalues ---    0.36686   0.36877   0.36909   0.36969   0.37028
     Eigenvalues ---    0.37179   0.37321   0.37627   0.39951   0.45548
     Eigenvalues ---    0.46615   0.46759   0.53188   0.54010   0.54291
     Eigenvalues ---    0.55345   0.55633   0.56515   0.56850   0.57907
     Eigenvalues ---    0.87374   0.89908   1.62181
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14
 RFO step:  Lambda=-6.40829911D-06.
 NNeg= 0 NP= 2 Switch=  2.50D-03 Rises=F DC= -3.87D-06 SmlDif=  1.00D-05
 RMS Error=  0.4874786604D-03 NUsed= 2 EDIIS=F
 DidBck=T Rises=F RFO-DIIS coefs:    0.45655    0.54345
 Iteration  1 RMS(Cart)=  0.02554911 RMS(Int)=  0.00029700
 Iteration  2 RMS(Cart)=  0.00043480 RMS(Int)=  0.00001486
 Iteration  3 RMS(Cart)=  0.00000017 RMS(Int)=  0.00001486
 ITry= 1 IFail=0 DXMaxC= 1.69D-01 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84270  -0.00010  -0.00005   0.00013   0.00008   2.84278
    R2        2.45393   0.00000   0.00000  -0.00004  -0.00003   2.45390
    R3        2.30048  -0.00003   0.00003  -0.00002   0.00002   2.30050
    R4        2.93963  -0.00010   0.00040  -0.00032   0.00010   2.93972
    R5        2.81295  -0.00005   0.00128  -0.00002   0.00127   2.81421
    R6        2.04861  -0.00006  -0.00040   0.00010  -0.00031   2.04830
    R7        2.89845   0.00007  -0.00148  -0.00003  -0.00150   2.89694
    R8        2.04570   0.00002   0.00007   0.00005   0.00012   2.04583
    R9        2.04763  -0.00001  -0.00006   0.00003  -0.00003   2.04760
   R10        2.86354  -0.00005  -0.00078  -0.00008  -0.00088   2.86266
   R11        2.04634   0.00001   0.00009  -0.00002   0.00008   2.04641
   R12        2.05082   0.00006   0.00034   0.00005   0.00039   2.05122
   R13        2.83194  -0.00009   0.00057  -0.00009   0.00046   2.83240
   R14        2.04334   0.00002  -0.00008   0.00000  -0.00008   2.04326
   R15        2.04681  -0.00012  -0.00001  -0.00013  -0.00014   2.04667
   R16        1.96468  -0.00004  -0.00077  -0.00020  -0.00097   1.96370
   R17        1.91616  -0.00001  -0.00001  -0.00013  -0.00014   1.91602
   R18        1.81683   0.00000  -0.00008   0.00005  -0.00003   1.81681
   R19        3.79336  -0.00006   0.00096  -0.00065   0.00031   3.79367
   R20        2.83340   0.00005   0.00007  -0.00013  -0.00006   2.83334
   R21        2.30098   0.00001   0.00006  -0.00004   0.00002   2.30100
   R22        2.46430   0.00004  -0.00004   0.00002  -0.00002   2.46429
   R23        2.78383   0.00005   0.00000  -0.00007  -0.00007   2.78376
   R24        2.88137   0.00001  -0.00008   0.00019   0.00012   2.88148
   R25        2.05901   0.00000   0.00000  -0.00004  -0.00005   2.05897
   R26        1.82052  -0.00001   0.00000   0.00001   0.00001   1.82053
   R27        2.80275  -0.00001   0.00006  -0.00019  -0.00013   2.80262
   R28        1.91743  -0.00001   0.00003  -0.00003  -0.00001   1.91743
   R29        3.79560  -0.00005   0.00019  -0.00042  -0.00023   3.79537
   R30        2.91797   0.00000   0.00008  -0.00020  -0.00012   2.91785
   R31        2.04435   0.00000   0.00005  -0.00003   0.00002   2.04436
   R32        2.04813   0.00000  -0.00005   0.00007   0.00002   2.04814
   R33        2.92151   0.00000  -0.00007   0.00020   0.00014   2.92164
   R34        2.04858   0.00000  -0.00001   0.00001   0.00000   2.04858
   R35        2.04864   0.00000   0.00002  -0.00002   0.00000   2.04863
   R36        2.05214  -0.00002   0.00002  -0.00012  -0.00010   2.05204
   R37        2.04631   0.00001   0.00002  -0.00001   0.00001   2.04632
   R38        4.26169   0.00000   0.00008  -0.00042  -0.00034   4.26135
   R39        3.87129   0.00000   0.00055   0.00119   0.00174   3.87303
   R40        1.81199   0.00000   0.00001  -0.00002  -0.00001   1.81198
   R41        1.81156   0.00000  -0.00003  -0.00001  -0.00004   1.81152
   R42        1.80596   0.00002  -0.00003  -0.00001  -0.00003   1.80593
   R43        1.81890  -0.00003  -0.00019   0.00008  -0.00011   1.81879
   R44        3.30290   0.00004   0.01062   0.00329   0.01391   3.31681
    A1        2.06846   0.00016  -0.00108   0.00048  -0.00061   2.06785
    A2        2.11536  -0.00033   0.00133  -0.00055   0.00078   2.11615
    A3        2.09901   0.00016  -0.00027   0.00007  -0.00020   2.09881
    A4        1.98173  -0.00017  -0.00257   0.00022  -0.00238   1.97935
    A5        1.93492  -0.00002  -0.00012  -0.00068  -0.00083   1.93409
    A6        1.89479   0.00015  -0.00002   0.00018   0.00018   1.89497
    A7        1.84071   0.00002  -0.00021   0.00002  -0.00011   1.84060
    A8        1.93124   0.00009   0.00074   0.00051   0.00124   1.93247
    A9        1.87771  -0.00007   0.00245  -0.00029   0.00213   1.87984
   A10        1.83055  -0.00010  -0.00053   0.00016  -0.00026   1.83029
   A11        1.89633   0.00005  -0.00055  -0.00002  -0.00061   1.89573
   A12        1.95289  -0.00001   0.00053  -0.00016   0.00035   1.95323
   A13        1.94803   0.00010  -0.00124   0.00032  -0.00095   1.94708
   A14        1.95179  -0.00002   0.00169  -0.00022   0.00143   1.95322
   A15        1.88423  -0.00001   0.00001  -0.00006  -0.00003   1.88420
   A16        1.82249   0.00012  -0.00255   0.00037  -0.00210   1.82038
   A17        1.95455   0.00003   0.00018   0.00020   0.00035   1.95491
   A18        1.93295  -0.00016   0.00029  -0.00078  -0.00050   1.93245
   A19        1.94580  -0.00004   0.00084   0.00020   0.00102   1.94682
   A20        1.91997  -0.00002   0.00041  -0.00027   0.00011   1.92008
   A21        1.88814   0.00007   0.00076   0.00025   0.00103   1.88916
   A22        1.78533  -0.00011  -0.00072   0.00015  -0.00053   1.78480
   A23        2.00962   0.00009   0.00085  -0.00019   0.00063   2.01026
   A24        1.96494  -0.00008  -0.00067  -0.00015  -0.00081   1.96413
   A25        1.89819  -0.00002  -0.00086  -0.00040  -0.00127   1.89692
   A26        1.88056   0.00015   0.00106   0.00041   0.00147   1.88203
   A27        1.91586  -0.00002   0.00029   0.00020   0.00049   1.91635
   A28        1.85199   0.00013   0.00322   0.00061   0.00389   1.85587
   A29        1.96816  -0.00001  -0.00063  -0.00063  -0.00127   1.96689
   A30        1.94642  -0.00003   0.00017  -0.00019  -0.00004   1.94637
   A31        1.88986  -0.00017  -0.00367  -0.00053  -0.00422   1.88564
   A32        1.95403   0.00003   0.00045   0.00004   0.00047   1.95450
   A33        1.85451   0.00005   0.00027   0.00067   0.00095   1.85546
   A34        2.00765   0.00000  -0.00068   0.00024  -0.00043   2.00722
   A35        2.32162   0.00048  -0.00539   0.00159  -0.00380   2.31782
   A36        2.10882   0.00009  -0.00023  -0.00006  -0.00029   2.10853
   A37        2.00581  -0.00008   0.00009  -0.00002   0.00007   2.00588
   A38        2.16753  -0.00001   0.00016   0.00005   0.00022   2.16775
   A39        1.90478   0.00006  -0.00064   0.00014  -0.00050   1.90428
   A40        2.11136   0.00000  -0.00002   0.00024   0.00022   2.11158
   A41        1.82987  -0.00003   0.00034  -0.00026   0.00008   1.82996
   A42        1.82682  -0.00002   0.00013   0.00033   0.00045   1.82727
   A43        1.86923  -0.00002   0.00020  -0.00033  -0.00012   1.86911
   A44        1.91081   0.00001   0.00001  -0.00020  -0.00019   1.91062
   A45        1.93712   0.00002   0.00045  -0.00007   0.00038   1.93750
   A46        1.79642   0.00001   0.00050  -0.00040   0.00010   1.79652
   A47        1.87707   0.00004  -0.00013   0.00017   0.00004   1.87711
   A48        1.95791  -0.00008  -0.00100   0.00008  -0.00092   1.95699
   A49        1.85345  -0.00002   0.00011  -0.00002   0.00009   1.85354
   A50        2.21498   0.00005   0.00044  -0.00023   0.00021   2.21518
   A51        1.74151   0.00001   0.00003   0.00052   0.00055   1.74206
   A52        1.83284   0.00000   0.00021  -0.00027  -0.00006   1.83278
   A53        1.90847  -0.00001  -0.00024   0.00025   0.00001   1.90848
   A54        1.88837   0.00001   0.00019  -0.00032  -0.00013   1.88824
   A55        1.99097   0.00002  -0.00019   0.00025   0.00005   1.99102
   A56        1.94461  -0.00002   0.00008  -0.00005   0.00003   1.94464
   A57        1.89531   0.00000  -0.00003   0.00011   0.00008   1.89539
   A58        1.84368   0.00000   0.00020  -0.00010   0.00011   1.84379
   A59        1.93867   0.00001   0.00010  -0.00024  -0.00015   1.93852
   A60        1.92563  -0.00001  -0.00018   0.00025   0.00006   1.92569
   A61        1.93246   0.00001   0.00016  -0.00031  -0.00015   1.93231
   A62        1.94544  -0.00001  -0.00026   0.00043   0.00017   1.94560
   A63        1.87888   0.00000  -0.00002  -0.00002  -0.00004   1.87884
   A64        1.78749   0.00002  -0.00011   0.00029   0.00018   1.78768
   A65        1.92485  -0.00001   0.00001   0.00037   0.00038   1.92523
   A66        1.95188  -0.00001  -0.00002  -0.00037  -0.00039   1.95149
   A67        1.94046   0.00001   0.00018  -0.00014   0.00004   1.94050
   A68        1.97210  -0.00002  -0.00010  -0.00001  -0.00011   1.97199
   A69        1.88659   0.00000   0.00003  -0.00011  -0.00008   1.88651
   A70        2.81503  -0.00015   0.00154  -0.00114   0.00040   2.81544
   A71        1.63884   0.00003  -0.00021   0.00042   0.00021   1.63905
   A72        1.53258  -0.00001  -0.00033   0.00071   0.00038   1.53296
   A73        1.64191   0.00004  -0.00004   0.00071   0.00067   1.64258
   A74        1.59304  -0.00001  -0.00032  -0.00008  -0.00041   1.59263
   A75        2.74758  -0.00001   0.00088  -0.00428  -0.00340   2.74419
   A76        2.06654   0.00000  -0.00001   0.00021   0.00020   2.06674
   A77        2.06186  -0.00001   0.00120   0.00091   0.00211   2.06397
   A78        1.86556   0.00000   0.00008   0.00009   0.00017   1.86573
   A79        1.86442   0.00001   0.00003  -0.00004   0.00003   1.86445
   A80        2.11220   0.00002   0.00433  -0.00010   0.00427   2.11647
   A81        1.99811  -0.00006   0.00495  -0.00236   0.00263   2.00074
   A82        2.83566  -0.00005  -0.01494  -0.00367  -0.01861   2.81705
    D1        1.28326   0.00012   0.00797  -0.00045   0.00749   1.29075
    D2       -2.93149   0.00003   0.00590  -0.00075   0.00518  -2.92632
    D3       -0.87249   0.00002   0.00880  -0.00139   0.00741  -0.86508
    D4       -1.82967   0.00033   0.00879  -0.00038   0.00838  -1.82128
    D5        0.23876   0.00023   0.00672  -0.00068   0.00607   0.24483
    D6        2.29777   0.00022   0.00962  -0.00132   0.00830   2.30607
    D7        0.06278   0.00013   0.00186   0.00106   0.00292   0.06570
    D8       -3.10720  -0.00008   0.00108   0.00098   0.00206  -3.10514
    D9       -2.99460  -0.00017  -0.00942   0.00086  -0.00856  -3.00316
   D10        0.17615   0.00004  -0.00857   0.00092  -0.00765   0.16850
   D11        2.14132  -0.00018  -0.02950  -0.00115  -0.03065   2.11067
   D12       -2.05672  -0.00010  -0.03150  -0.00071  -0.03220  -2.08892
   D13        0.02198  -0.00009  -0.03151  -0.00090  -0.03242  -0.01044
   D14        0.01942  -0.00007  -0.02769  -0.00045  -0.02814  -0.00872
   D15        2.10457   0.00001  -0.02969  -0.00001  -0.02969   2.07488
   D16       -2.09991   0.00002  -0.02970  -0.00020  -0.02991  -2.12983
   D17       -2.00616  -0.00005  -0.03082  -0.00037  -0.03120  -2.03736
   D18        0.07899   0.00004  -0.03282   0.00007  -0.03275   0.04624
   D19        2.15769   0.00004  -0.03283  -0.00012  -0.03297   2.12472
   D20       -2.59892   0.00028   0.02564   0.00133   0.02696  -2.57196
   D21       -0.53280   0.00015   0.02286   0.00071   0.02357  -0.50924
   D22        1.55218   0.00018   0.02288   0.00100   0.02388   1.57606
   D23       -0.44696   0.00007   0.02231   0.00121   0.02351  -0.42344
   D24        1.61916  -0.00006   0.01952   0.00059   0.02012   1.63928
   D25       -2.57905  -0.00003   0.01955   0.00088   0.02043  -2.55862
   D26        1.61489   0.00015   0.02425   0.00167   0.02592   1.64081
   D27       -2.60218   0.00003   0.02146   0.00105   0.02253  -2.57965
   D28       -0.51720   0.00006   0.02149   0.00134   0.02284  -0.49436
   D29        0.40615   0.00004   0.02297  -0.00048   0.02248   0.42863
   D30        2.51409   0.00008   0.02249   0.00009   0.02259   2.53667
   D31       -1.65981   0.00007   0.02379   0.00000   0.02379  -1.63603
   D32       -1.64404  -0.00001   0.02455  -0.00071   0.02383  -1.62021
   D33        0.46389   0.00003   0.02408  -0.00013   0.02394   0.48783
   D34        2.57318   0.00002   0.02538  -0.00022   0.02514   2.59832
   D35        2.52620  -0.00005   0.02422  -0.00070   0.02354   2.54974
   D36       -1.64904  -0.00001   0.02375  -0.00012   0.02364  -1.62540
   D37        0.46024  -0.00001   0.02505  -0.00021   0.02484   0.48509
   D38       -0.67644   0.00005  -0.00936   0.00135  -0.00803  -0.68447
   D39       -2.73182   0.00011  -0.00827   0.00182  -0.00646  -2.73828
   D40        1.33720   0.00013  -0.00882   0.00185  -0.00697   1.33023
   D41       -2.79020  -0.00004  -0.00847   0.00077  -0.00771  -2.79791
   D42        1.43760   0.00002  -0.00738   0.00125  -0.00614   1.43147
   D43       -0.77656   0.00004  -0.00792   0.00127  -0.00665  -0.78321
   D44        1.39836  -0.00008  -0.01024   0.00051  -0.00973   1.38862
   D45       -0.65702  -0.00002  -0.00915   0.00099  -0.00816  -0.66518
   D46       -2.87119  -0.00001  -0.00970   0.00101  -0.00868  -2.87986
   D47        0.70279  -0.00010  -0.00801  -0.00160  -0.00958   0.69320
   D48       -1.41443  -0.00007  -0.00709  -0.00090  -0.00798  -1.42241
   D49        2.83002  -0.00004  -0.00541  -0.00141  -0.00680   2.82322
   D50        2.83601  -0.00008  -0.00782  -0.00193  -0.00974   2.82627
   D51        0.71879  -0.00005  -0.00690  -0.00123  -0.00814   0.71065
   D52       -1.31994  -0.00002  -0.00522  -0.00174  -0.00695  -1.32690
   D53       -1.37141  -0.00003  -0.00735  -0.00168  -0.00903  -1.38044
   D54        2.79456   0.00000  -0.00643  -0.00098  -0.00742   2.78713
   D55        0.75583   0.00003  -0.00475  -0.00149  -0.00624   0.74958
   D56       -2.58578  -0.00004   0.01371   0.00345   0.01713  -2.56865
   D57       -0.54195   0.00000   0.01496   0.00348   0.01847  -0.52348
   D58        1.55999  -0.00002   0.01370   0.00361   0.01731   1.57730
   D59       -3.12972   0.00022   0.01024   0.00363   0.01388  -3.11584
   D60        1.14568   0.00019   0.00883   0.00147   0.01029   1.15598
   D61       -1.60245   0.00020   0.00798   0.00568   0.01366  -1.58879
   D62        0.45360   0.00001  -0.00046  -0.00243  -0.00289   0.45071
   D63        2.57227   0.00004  -0.00088  -0.00166  -0.00254   2.56973
   D64       -1.54396   0.00002  -0.00058  -0.00198  -0.00256  -1.54653
   D65       -2.73477  -0.00002   0.00030  -0.00315  -0.00285  -2.73762
   D66       -0.61610   0.00000  -0.00012  -0.00238  -0.00250  -0.61860
   D67        1.55085  -0.00002   0.00018  -0.00271  -0.00253   1.54833
   D68       -3.08232   0.00003  -0.00101   0.00184   0.00083  -3.08150
   D69        0.01071  -0.00001  -0.00024   0.00108   0.00085   0.01156
   D70        3.07241   0.00002  -0.00129   0.00066  -0.00063   3.07178
   D71        1.11969   0.00003  -0.00158   0.00080  -0.00078   1.11891
   D72       -0.77825   0.00003  -0.00108   0.00006  -0.00102  -0.77926
   D73        0.78888   0.00000  -0.00094   0.00005  -0.00089   0.78799
   D74       -1.16383   0.00000  -0.00123   0.00018  -0.00104  -1.16488
   D75       -3.06177   0.00001  -0.00073  -0.00056  -0.00128  -3.06305
   D76       -1.23886   0.00001  -0.00109   0.00026  -0.00083  -1.23969
   D77        3.09161   0.00001  -0.00138   0.00040  -0.00099   3.09062
   D78        1.19367   0.00002  -0.00088  -0.00034  -0.00122   1.19245
   D79       -2.77140  -0.00005   0.00023   0.00195   0.00218  -2.76921
   D80       -0.70474  -0.00003   0.00039   0.00211   0.00250  -0.70223
   D81        1.39521  -0.00004   0.00042   0.00198   0.00240   1.39761
   D82       -0.61546   0.00002  -0.00054   0.00260   0.00206  -0.61340
   D83        1.45120   0.00003  -0.00038   0.00276   0.00238   1.45358
   D84       -2.73205   0.00003  -0.00035   0.00263   0.00228  -2.72977
   D85        1.38326  -0.00001  -0.00024   0.00231   0.00207   1.38533
   D86       -2.83326   0.00000  -0.00008   0.00247   0.00239  -2.83087
   D87       -0.73332   0.00000  -0.00005   0.00233   0.00228  -0.73103
   D88       -0.63287  -0.00001   0.00214  -0.00276  -0.00062  -0.63349
   D89       -2.77622  -0.00003   0.00238  -0.00303  -0.00065  -2.77688
   D90        1.44559  -0.00003   0.00244  -0.00312  -0.00068   1.44491
   D91        1.33725   0.00002   0.00225  -0.00275  -0.00051   1.33674
   D92       -0.80611   0.00001   0.00248  -0.00302  -0.00054  -0.80665
   D93       -2.86748   0.00001   0.00254  -0.00311  -0.00057  -2.86804
   D94       -2.92024   0.00005   0.00270  -0.00219   0.00051  -2.91973
   D95        1.21959   0.00004   0.00294  -0.00246   0.00048   1.22007
   D96       -0.84178   0.00004   0.00300  -0.00255   0.00045  -0.84133
   D97        0.56947   0.00005  -0.00241   0.00532   0.00291   0.57238
   D98        2.57680   0.00007  -0.00102   0.00744   0.00642   2.58322
   D99       -0.94784   0.00007  -0.00020   0.00318   0.00298  -0.94486
   D100       2.79423   0.00001  -0.00237   0.00451   0.00214   2.79637
   D101      -1.48163   0.00004  -0.00097   0.00663   0.00566  -1.47597
   D102       1.27692   0.00004  -0.00015   0.00237   0.00222   1.27913
   D103      -1.41360   0.00002  -0.00191   0.00483   0.00292  -1.41068
   D104       0.59373   0.00005  -0.00052   0.00695   0.00643   0.60017
   D105      -2.93091   0.00005   0.00030   0.00269   0.00299  -2.92792
   D106       0.24795   0.00002  -0.00249   0.00438   0.00189   0.24984
   D107      -1.84833   0.00000  -0.00286   0.00495   0.00209  -1.84624
   D108       2.35269   0.00000  -0.00278   0.00497   0.00219   2.35488
   D109       2.33717   0.00001  -0.00276   0.00465   0.00189   2.33906
   D110       0.24089   0.00000  -0.00313   0.00522   0.00209   0.24298
   D111      -1.84127   0.00000  -0.00305   0.00524   0.00219  -1.83908
   D112      -1.79240   0.00001  -0.00287   0.00494   0.00207  -1.79033
   D113       2.39450   0.00000  -0.00325   0.00551   0.00226   2.39677
   D114       0.31234   0.00000  -0.00317   0.00553   0.00236   0.31471
   D115       0.21656  -0.00001   0.00182  -0.00421  -0.00239   0.21417
   D116      -1.83903  -0.00002   0.00178  -0.00473  -0.00295  -1.84199
   D117       2.31919  -0.00001   0.00168  -0.00448  -0.00280   2.31639
   D118       2.31691   0.00001   0.00215  -0.00473  -0.00258   2.31433
   D119       0.26132   0.00000   0.00211  -0.00525  -0.00315   0.25817
   D120      -1.86364   0.00000   0.00200  -0.00500  -0.00299  -1.86664
   D121      -1.87520   0.00000   0.00206  -0.00468  -0.00262  -1.87782
   D122       2.35239   0.00000   0.00202  -0.00521  -0.00319   2.34921
   D123       0.22743   0.00000   0.00192  -0.00495  -0.00303   0.22440
   D124       1.98170   0.00007  -0.00502   0.00113  -0.00389   1.97781
   D125      -0.31488   0.00008  -0.00659  -0.00035  -0.00695  -0.32182
   D126      -1.48622  -0.00008  -0.00344  -0.00004  -0.00348  -1.48970
   D127       2.50039  -0.00008  -0.00501  -0.00153  -0.00654   2.49386
   D128       0.32553   0.00000  -0.00381  -0.00096  -0.00477   0.32076
   D129      -1.97105   0.00001  -0.00538  -0.00244  -0.00782  -1.97887
   D130      -2.38804   0.00001  -0.01103   0.00237  -0.00865  -2.39669
   D131      -0.49639  -0.00001  -0.05157  -0.00814  -0.05973  -0.55612
   D132      -2.76811   0.00002  -0.06246  -0.00520  -0.06764  -2.83576
         Item               Value     Threshold  Converged?
 Maximum Force            0.000482     0.000450     NO 
 RMS     Force            0.000078     0.000300     YES
 Maximum Displacement     0.169458     0.001800     NO 
 RMS     Displacement     0.025443     0.001200     NO 
 Predicted change in Energy=-2.885469D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 14:57:17 2022, MaxMem=  1073741824 cpu:         4.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.168242   -1.191358   -0.404981
      2          6           0        3.585131   -0.790799   -0.096746
      3          6           0        4.355746   -0.244500   -1.332750
      4          6           0        4.776304    1.175807   -0.937862
      5          6           0        4.813670    1.147630    0.576272
      6          7           0        3.617833    0.307362    0.908610
      7          8           0        1.965591   -2.287716   -1.070679
      8          8           0        1.227901   -0.494729   -0.069628
      9          1           0        5.739063    1.444564   -1.354479
     10          1           0        4.044356    1.901625   -1.277943
     11          1           0        5.214835   -0.878353   -1.512274
     12          1           0        3.743176   -0.251060   -2.226495
     13          1           0        4.705253    2.109998    1.057093
     14          1           0        5.691196    0.642349    0.960510
     15          1           0        4.100021   -1.643843    0.329956
     16          1           0        2.757804   -2.795011   -1.269088
     17          6           0       -2.104659    1.835736    0.594759
     18          6           0       -3.085187    0.964616   -0.131693
     19          8           0       -0.978118    1.440900    0.834863
     20          8           0       -2.539511    3.030884    0.882952
     21          1           0       -1.849362    3.558435    1.299476
     22          7           0       -2.731294   -0.448131    0.089506
     23          6           0       -3.828418   -1.175963   -0.593215
     24          1           0       -2.838603   -0.638917    1.080271
     25          6           0       -5.091366   -0.324475   -0.340139
     26          1           0       -3.888962   -2.182537   -0.201423
     27          1           0       -3.592551   -1.229864   -1.649694
     28          6           0       -4.577751    1.041395    0.170664
     29          1           0       -5.735286   -0.791726    0.396227
     30          1           0       -5.662619   -0.216694   -1.255182
     31          1           0       -4.740897    1.147359    1.238989
     32          1           0       -5.046173    1.881940   -0.325992
     33          1           0       -2.917185    1.175316   -1.187400
     34         29           0       -0.759639   -0.774347   -0.110311
     35         17           0       -0.713505   -2.429147    1.420888
     36          8           0       -0.762615    0.074801   -1.975643
     37          8           0        1.738178    2.328013    0.949889
     38          1           0       -0.989308   -0.475759   -2.727245
     39          1           0       -0.005728    0.602737   -2.235166
     40          1           0        1.906651    3.030753    1.575230
     41          1           0        0.797021    2.132363    0.997569
     42          1           0        2.775851    0.914896    0.866254
     43          1           0        3.659881   -0.055448    1.854454
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504337   0.000000
     3  C    2.557825   1.555634   0.000000
     4  C    3.562222   2.448247   1.532997   0.000000
     5  C    3.664971   2.391604   2.406675   1.514857   0.000000
     6  N    2.464345   1.489218   2.423378   2.346425   1.498841
     7  O    1.298546   2.410854   3.155353   4.462482   4.756638
     8  O    1.217372   2.375905   3.382529   4.016925   3.996533
     9  H    4.538766   3.349353   2.183341   1.082915   2.161556
    10  H    3.721345   2.975779   2.169291   1.085456   2.144403
    11  H    3.256655   2.160399   1.082605   2.177575   2.937272
    12  H    2.585052   2.202755   1.083543   2.182631   3.310256
    13  H    4.412826   3.316722   3.373006   2.203998   1.081247
    14  H    4.199791   2.758118   2.798029   2.173803   1.083051
    15  H    2.115809   1.083915   2.188184   3.164672   2.891763
    16  H    1.914672   2.464897   3.010411   4.466705   4.814183
    17  C    5.331084   6.304805   7.055459   7.080402   6.952489
    18  C    5.685193   6.897524   7.633609   7.905540   7.932632
    19  O    4.285507   5.164457   5.999102   6.027123   5.804971
    20  O    6.453607   7.285349   7.948713   7.763880   7.596708
    21  H    6.450337   7.099224   7.739141   7.387967   7.122570
    22  N    4.980196   6.328454   7.231211   7.749625   7.727217
    23  C    5.999633   7.440130   8.270131   8.926973   9.025102
    24  H    5.251634   6.532441   7.598479   8.084114   7.874201
    25  C    7.311470   8.692427   9.499452   9.998952  10.055677
    26  H    6.141139   7.603285   8.544653   9.322427   9.350434
    27  H    5.893855   7.356870   8.015411   8.736801   9.015096
    28  C    7.129164   8.370250   9.149926   9.420470   9.400776
    29  H    7.954081   9.333445  10.252695  10.777037  10.727255
    30  H    7.936951   9.337689  10.018704  10.536170  10.722325
    31  H    7.477194   8.652362   9.555104   9.763022   9.577523
    32  H    7.842141   9.038556   9.691821   9.866817   9.928232
    33  H    5.663470   6.880061   7.411648   7.697535   7.929529
    34  Cu   2.972073   4.344822   5.286044   5.927446   5.935248
    35  Cl   3.629102   4.844137   6.168672   6.978353   6.637498
    36  O    3.558098   4.814812   5.168451   5.741850   6.225608
    37  O    3.795603   3.772753   4.322028   3.757844   3.315350
    38  H    3.984359   5.286234   5.528807   6.258742   6.871912
    39  H    3.360729   4.405570   4.533721   4.987910   5.606041
    40  H    4.670747   4.496338   5.018136   4.241622   3.604834
    41  H    3.859341   4.185207   4.872821   4.527205   4.157001
    42  H    2.534074   2.119363   2.945486   2.706423   2.071464
    43  H    2.936039   2.086507   3.267758   3.249526   2.100566
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.658131   0.000000
     8  O    2.704085   2.181993   0.000000
     9  H    3.303698   5.315031   5.075656   0.000000
    10  H    2.739454   4.681325   3.890367   1.756928   0.000000
    11  H    3.133212   3.569159   4.257234   2.386558   3.025428
    12  H    3.186916   2.940015   3.322357   2.760275   2.371606
    13  H    2.110456   5.601165   4.488439   2.706889   2.435692
    14  H    2.100891   5.156660   4.719654   2.450514   3.050988
    15  H    2.091542   2.632896   3.119168   3.880985   3.893428
    16  H    3.886739   0.961414   3.011745   5.183550   4.869670
    17  C    5.931386   6.028555   4.120489   8.091756   6.428198
    18  C    6.815034   6.080272   4.553709   8.921488   7.281638
    19  O    4.734249   5.118504   3.071039   7.064967   5.468223
    20  O    6.732839   7.238793   5.246975   8.721083   7.020826
    21  H    6.372792   7.372176   5.269927   8.312408   6.642591
    22  N    6.446171   5.175985   3.962665   8.798541   7.300733
    23  C    7.739663   5.918995   5.128799   9.949039   8.480623
    24  H    6.527670   5.515922   4.228417   9.156706   7.706533
    25  C    8.820926   7.361293   6.327345  11.020734   9.449678
    26  H    7.986472   5.919667   5.389652  10.352983   8.987591
    27  H    7.803693   5.687464   5.125796   9.711783   8.262371
    28  C    8.261415   7.445753   6.010242  10.436726   8.785168
    29  H    9.431404   7.980809   6.985070  11.820603  10.280972
    30  H    9.543764   7.906501   6.997293  11.522499   9.935450
    31  H    8.407325   7.881071   6.327359  10.800184   9.169761
    32  H    8.892049   8.191790   6.714036  10.842988   9.140258
    33  H    6.917591   5.987296   4.606539   8.662046   6.999912
    34  Cu   4.622830   3.261820   2.007525   6.978872   5.621615
    35  Cl   5.148922   3.661347   3.119723   8.021467   6.976856
    36  O    5.249889   3.720693   2.814145   6.673374   5.189513
    37  O    2.760043   5.043746   3.044285   4.700816   3.234733
    38  H    5.921020   3.841722   3.461113   7.130435   5.752409
    39  H    4.806326   3.687391   2.723202   5.872555   4.359652
    40  H    3.284719   5.940574   3.949086   5.078047   3.739693
    41  H    3.360881   5.017998   2.868132   5.516246   3.971949
    42  H    1.039147   3.829485   2.293266   3.740700   2.679612
    43  H    1.013913   4.050932   3.132026   4.107346   3.713471
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751967   0.000000
    13  H    3.973861   4.157179   0.000000
    14  H    2.941788   3.840568   1.770708   0.000000
    15  H    2.285300   2.933024   3.871222   2.855890   0.000000
    16  H    3.125654   2.891241   5.767390   5.038981   2.384046
    17  C    8.085843   6.819924   6.831095   7.895144   7.118683
    18  C    8.613530   7.245178   7.963420   8.849953   7.657963
    19  O    7.017169   5.875820   5.726935   6.718126   5.963059
    20  O    9.008281   7.740283   7.305132   8.570627   8.138935
    21  H    8.803063   7.630282   6.717120   8.091877   7.962338
    22  N    8.117374   6.879059   7.923539   8.537337   6.939338
    23  C    9.094705   7.800775   9.292179   9.815465   7.995705
    24  H    8.463834   7.375971   8.029124   8.626323   7.051053
    25  C   10.387418   9.033984  10.190812  10.903672   9.309745
    26  H    9.289690   8.129025   9.688666  10.055321   8.024737
    27  H    8.815469   7.423183   9.345315   9.823762   7.953996
    28  C   10.119904   8.755264   9.386257  10.307006   9.085131
    29  H   11.115532   9.849479  10.856408  11.529939   9.872374
    30  H   10.900592   9.455877  10.874414  11.599843   9.992926
    31  H   10.525662   9.270634   9.496815  10.448021   9.315523
    32  H   10.691809   9.241983   9.851661  10.884979   9.824168
    33  H    8.393620   6.890187   8.000808   8.888295   7.713055
    34  Cu   6.137643   5.002740   6.288666   6.690811   4.956426
    35  Cl   6.793645   6.157067   7.078073   7.118021   4.997686
    36  O    6.070677   4.524518   6.575492   7.113001   5.649315
    37  O    5.331996   4.556430   2.977004   4.297433   4.662431
    38  H    6.334795   4.764205   7.309951   7.712253   6.050800
    39  H    5.474530   3.844909   5.941729   6.532140   5.337055
    40  H    5.979788   5.347544   2.991391   4.517204   5.311631
    41  H    5.905997   4.975452   3.908749   5.116098   5.061151
    42  H    3.849907   3.443875   2.277560   2.929574   2.930561
    43  H    3.798673   4.086484   2.533327   2.326435   2.245177
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.968593   0.000000
    18  C    7.040526   1.499339   0.000000
    19  O    6.027160   1.217637   2.366604   0.000000
    20  O    8.162958   1.304044   2.365742   2.228971   0.000000
    21  H    8.257710   1.878694   3.209892   2.336426   0.963383
    22  N    6.122403   2.421570   1.473100   2.682838   3.573498
    23  C    6.815896   3.667828   2.312460   4.124510   4.640896
    24  H    6.441118   2.626463   2.025088   2.801298   3.687253
    25  C    8.281061   3.802758   2.393733   4.627740   4.389345
    26  H    6.759773   4.468128   3.248921   4.761952   5.493328
    27  H    6.551455   4.080355   2.716153   4.487901   5.067264
    28  C    8.402456   2.631923   1.524816   3.682135   2.935957
    29  H    8.883637   4.486026   3.222804   5.273298   5.006219
    30  H    8.806330   4.504868   3.049734   5.390775   4.987202
    31  H    8.835341   2.799758   2.157206   3.795785   2.918995
    32  H    9.146877   3.082600   2.173638   4.253372   3.010809
    33  H    6.926447   2.066989   1.089558   2.814260   2.805731
    34  Cu   4.218798   3.019724   2.903897   2.418347   4.316746
    35  Cl   4.406792   4.561472   4.421879   3.923099   5.782354
    36  O    4.596563   3.392483   3.096169   3.132349   4.479661
    37  O    5.675286   3.890482   5.127721   2.859802   4.335566
    38  H    4.641767   4.197944   3.633769   4.045036   5.266232
    39  H    4.484987   3.732864   3.746815   3.327632   4.694531
    40  H    6.538664   4.298837   5.665771   3.376044   4.499734
    41  H    5.767271   2.944485   4.208373   1.911992   3.457300
    42  H    4.280587   4.974036   5.945598   3.790772   5.721080
    43  H    4.251525   6.196235   7.105016   4.978921   6.992976
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277196   0.000000
    23  C    5.469320   1.483081   0.000000
    24  H    4.317918   1.014658   2.017104   0.000000
    25  C    5.317510   2.402046   1.544059   2.681675   0.000000
    26  H    6.274665   2.105469   1.081831   2.264676   2.217524
    27  H    5.887624   2.092292   1.083829   2.893158   2.186575
    28  C    3.879924   2.373748   2.462050   2.583694   1.546067
    29  H    5.902556   3.039096   2.182380   2.980276   1.084063
    30  H    5.942962   3.233329   2.173176   3.688859   1.084090
    31  H    3.765358   2.811655   3.096355   2.614325   2.186954
    32  H    3.958835   3.310670   3.302288   3.633960   2.206923
    33  H    3.606113   2.073795   2.590736   2.905160   2.773858
    34  Cu   4.684869   2.008424   3.132394   2.399566   4.361085
    35  Cl   6.095577   3.125456   3.915324   2.799461   5.166868
    36  O    4.903380   2.900689   3.588128   3.762676   4.644607
    37  O    3.808753   5.331362   6.756183   5.455878   7.439257
    38  H    5.764451   3.312003   3.620071   4.236000   4.748478
    39  H    4.962744   3.733247   4.524681   4.534205   5.505866
    40  H    3.802910   5.985026   7.435699   6.019045   7.993650
    41  H    3.021287   4.464587   5.905108   4.572155   6.519096
    42  H    5.344958   5.726240   7.079414   5.829428   8.055093
    43  H    6.612103   6.642014   7.957465   6.570394   9.026236
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758674   0.000000
    28  C    3.317623   3.072937   0.000000
    29  H    2.387563   2.994841   2.179702   0.000000
    30  H    2.849703   2.338233   2.189238   1.750170   0.000000
    31  H    3.726766   3.913358   1.085893   2.336473   2.988495
    32  H    4.227840   3.680832   1.082868   2.853939   2.376482
    33  H    3.632035   2.540615   2.149361   3.784022   3.078911
    34  Cu   3.432777   3.256161   4.237198   5.001395   5.065661
    35  Cl   3.574386   4.376718   5.342296   5.380462   6.045662
    36  O    4.244699   3.133198   4.482879   5.577105   4.961257
    37  O    7.303101   6.916140   6.492576   8.117388   8.130786
    38  H    4.207239   2.916619   4.855570   5.690363   4.906518
    39  H    5.193589   4.070197   5.184962   6.457290   5.799332
    40  H    7.995250   7.667738   6.926602   8.625578   8.709248
    41  H    6.481850   6.130327   5.546364   7.182127   7.233250
    42  H    7.426557   7.175412   7.387510   8.693270   8.774324
    43  H    8.107784   8.139783   8.479197   9.536126   9.828776
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755554   0.000000
    33  H    3.035469   2.402900   0.000000
    34  Cu   4.622118   5.047450   3.101018   0.000000
    35  Cl   5.389283   6.356814   4.965031   2.255009   0.000000
    36  O    5.225990   4.933150   2.544530   2.049518   4.220023
    37  O    6.592112   6.917679   5.250631   4.121620   5.372445
    38  H    5.695607   5.270950   2.968818   2.643908   4.593344
    39  H    5.898151   5.539620   3.146783   2.641922   4.802084
    40  H    6.917379   7.299053   5.860389   4.942564   6.058015
    41  H    5.630014   5.996453   4.414222   3.478441   4.823719
    42  H    7.529573   7.971241   6.057720   4.038182   4.864756
    43  H    8.508737   9.181677   7.350201   4.889711   4.994890
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.459784   0.000000
    38  H    0.958859   5.368579   0.000000
    39  H    0.958617   4.020245   1.540366   0.000000
    40  H    5.335854   0.955655   6.260471   4.906279   0.000000
    41  H    3.937769   0.962460   4.885439   3.665343   1.540154
    42  H    4.615505   1.755181   5.387354   4.177731   2.394787
    43  H    5.851930   3.192501   6.540917   5.531265   3.560395
                   41         42         43
    41  H    0.000000
    42  H    2.327066   0.000000
    43  H    3.703611   1.643050   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 3.34D-03
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237179   -1.171854    0.164563
      2          6           0       -3.639387   -0.707589   -0.120565
      3          6           0       -4.446491   -0.355158    1.161765
      4          6           0       -4.841299    1.115689    0.986221
      5          6           0       -4.827870    1.330313   -0.513294
      6          7           0       -3.628771    0.537441   -0.937607
      7          8           0       -2.066490   -2.363192    0.652213
      8          8           0       -1.280127   -0.443699   -0.024745
      9          1           0       -5.815206    1.327751    1.409590
     10          1           0       -4.115021    1.767628    1.461311
     11          1           0       -5.316551   -0.997579    1.209980
     12          1           0       -3.864461   -0.512922    2.061996
     13          1           0       -4.695057    2.355544   -0.830088
     14          1           0       -5.696256    0.905129   -1.001273
     15          1           0       -4.146912   -1.474277   -0.694568
     16          1           0       -2.869263   -2.884638    0.741459
     17          6           0        2.092806    1.916550   -0.200746
     18          6           0        3.040788    0.927043    0.407715
     19          8           0        0.971647    1.580805   -0.536778
     20          8           0        2.547364    3.136246   -0.279810
     21          1           0        1.876195    3.733085   -0.628265
     22          7           0        2.682435   -0.427169   -0.048042
     23          6           0        3.749645   -1.269872    0.543940
     24          1           0        2.821423   -0.458676   -1.052641
     25          6           0        5.027666   -0.406480    0.470890
     26          1           0        3.814713   -2.201658   -0.001860
     27          1           0        3.477863   -1.488602    1.570087
     28          6           0        4.543296    1.030445    0.169302
     29          1           0        5.691996   -0.758958   -0.309889
     30          1           0        5.568669   -0.454213    1.409127
     31          1           0        4.743247    1.303465   -0.862513
     32          1           0        5.001916    1.774263    0.808837
     33          1           0        2.839127    0.968672    1.477639
     34         29           0        0.702440   -0.753753    0.033986
     35         17           0        0.693719   -2.141849   -1.743140
     36          8           0        0.649855   -0.213668    2.010363
     37          8           0       -1.731517    2.512473   -0.594804
     38          1           0        0.846362   -0.880331    2.670937
     39          1           0       -0.110787    0.276463    2.326816
     40          1           0       -1.872787    3.308365   -1.104583
     41          1           0       -0.791002    2.313925   -0.643167
     42          1           0       -2.783510    1.118670   -0.771680
     43          1           0       -3.642039    0.331031   -1.930199
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4615472      0.1607721      0.1375774
 Leave Link  202 at Fri Jul  8 14:57:17 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2531.8104311822 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3078
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.55D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     191
 GePol: Fraction of low-weight points (<1% of avg)   =       6.21%
 GePol: Cavity surface area                          =    403.058 Ang**2
 GePol: Cavity volume                                =    432.553 Ang**3
 Leave Link  301 at Fri Jul  8 14:57:18 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.48D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.19D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 14:57:18 2022, MaxMem=  1073741824 cpu:        12.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 14:57:19 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000218   -0.000313    0.000139 Ang=   0.05 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Generating alternative initial guess.
 ExpMin= 1.22D-02 ExpMax= 7.68D+04 ExpMxC= 1.15D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -3056.16136075654    
 Leave Link  401 at Fri Jul  8 14:57:24 2022, MaxMem=  1073741824 cpu:        73.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28422252.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3072.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.99D-15 for   1917    568.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.55D-15 for   3072.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.09D-12 for   2400   2396.
 E= -3055.57198930909    
 DIIS: error= 1.21D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57198930909     IErMin= 1 ErrMin= 1.21D-03
 ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.38D-03 BMatP= 7.38D-03
 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 GapD=    0.478 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=9.36D-04 MaxDP=1.85D-01              OVMax= 6.77D-03

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.76D-04    CP:  1.00D+00
 E= -3055.57368688196     Delta-E=       -0.001697572870 Rises=F Damp=F
 DIIS: error= 1.81D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57368688196     IErMin= 2 ErrMin= 1.81D-04
 ErrMax= 1.81D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-04 BMatP= 7.38D-03
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03
 Coeff-Com: -0.753D-01 0.108D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.752D-01 0.108D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.06D-04 MaxDP=1.37D-02 DE=-1.70D-03 OVMax= 1.66D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  7.85D-05    CP:  1.00D+00  1.08D+00
 E= -3055.57374759376     Delta-E=       -0.000060711797 Rises=F Damp=F
 DIIS: error= 5.42D-05 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57374759376     IErMin= 3 ErrMin= 5.42D-05
 ErrMax= 5.42D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.25D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.249D-01 0.215D+00 0.810D+00
 Coeff:     -0.249D-01 0.215D+00 0.810D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.77D-05 MaxDP=3.99D-03 DE=-6.07D-05 OVMax= 4.73D-04

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.38D-05    CP:  1.00D+00  1.08D+00  1.01D+00
 E= -3055.57375104850     Delta-E=       -0.000003454737 Rises=F Damp=F
 DIIS: error= 3.72D-05 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57375104850     IErMin= 4 ErrMin= 3.72D-05
 ErrMax= 3.72D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-06 BMatP= 1.84D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.362D-03-0.760D-01 0.386D+00 0.689D+00
 Coeff:      0.362D-03-0.760D-01 0.386D+00 0.689D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.13D-05 MaxDP=4.36D-03 DE=-3.45D-06 OVMax= 1.97D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.17D-05    CP:  1.00D+00  1.08D+00  1.09D+00  5.73D-01
 E= -3055.57375263086     Delta-E=       -0.000001582364 Rises=F Damp=F
 DIIS: error= 6.48D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57375263086     IErMin= 5 ErrMin= 6.48D-06
 ErrMax= 6.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-07 BMatP= 7.51D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.929D-03-0.404D-01 0.143D+00 0.299D+00 0.598D+00
 Coeff:      0.929D-03-0.404D-01 0.143D+00 0.299D+00 0.598D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.52D-05 MaxDP=2.82D-03 DE=-1.58D-06 OVMax= 8.50D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.84D-06    CP:  1.00D+00  1.08D+00  1.11D+00  8.08D-01  2.89D-01
 E= -3055.57375271286     Delta-E=       -0.000000082002 Rises=F Damp=F
 DIIS: error= 7.04D-06 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57375271286     IErMin= 5 ErrMin= 6.48D-06
 ErrMax= 7.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-08 BMatP= 3.23D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.424D-03-0.724D-02 0.247D-02 0.279D-01 0.304D+00 0.673D+00
 Coeff:      0.424D-03-0.724D-02 0.247D-02 0.279D-01 0.304D+00 0.673D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.08D-06 MaxDP=8.95D-04 DE=-8.20D-08 OVMax= 1.03D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  1.38D-06    CP:  1.00D+00  1.08D+00  1.10D+00  7.42D-01  5.44D-01
                    CP:  7.13D-01
 E= -3055.57375276722     Delta-E=       -0.000000054361 Rises=F Damp=F
 DIIS: error= 5.73D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57375276722     IErMin= 7 ErrMin= 5.73D-06
 ErrMax= 5.73D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-08 BMatP= 9.16D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.942D-04 0.753D-02-0.332D-01-0.631D-01-0.558D-01 0.203D+00
 Coeff-Com:  0.942D+00
 Coeff:     -0.942D-04 0.753D-02-0.332D-01-0.631D-01-0.558D-01 0.203D+00
 Coeff:      0.942D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.92D-06 MaxDP=5.74D-04 DE=-5.44D-08 OVMax= 1.36D-04

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.37D-07    CP:  1.00D+00  1.08D+00  1.10D+00  7.85D-01  4.48D-01
                    CP:  1.01D+00  1.25D+00
 E= -3055.57375282391     Delta-E=       -0.000000056690 Rises=F Damp=F
 DIIS: error= 5.28D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57375282391     IErMin= 8 ErrMin= 5.28D-06
 ErrMax= 5.28D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-08 BMatP= 3.57D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.235D-03 0.554D-02-0.931D-02-0.289D-01-0.166D+00-0.284D+00
 Coeff-Com:  0.221D+00 0.126D+01
 Coeff:     -0.235D-03 0.554D-02-0.931D-02-0.289D-01-0.166D+00-0.284D+00
 Coeff:      0.221D+00 0.126D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.97D-06 MaxDP=4.66D-04 DE=-5.67D-08 OVMax= 2.00D-04

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.71D-07    CP:  1.00D+00  1.08D+00  1.10D+00  8.00D-01  4.39D-01
                    CP:  1.17D+00  1.92D+00  2.30D+00
 E= -3055.57375289460     Delta-E=       -0.000000070688 Rises=F Damp=F
 DIIS: error= 4.26D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57375289460     IErMin= 9 ErrMin= 4.26D-06
 ErrMax= 4.26D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 2.55D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.301D-04-0.854D-02 0.440D-01 0.795D-01 0.854D-02-0.438D+00
 Coeff-Com: -0.131D+01 0.550D+00 0.208D+01
 Coeff:      0.301D-04-0.854D-02 0.440D-01 0.795D-01 0.854D-02-0.438D+00
 Coeff:     -0.131D+01 0.550D+00 0.208D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.08D-06 MaxDP=1.53D-03 DE=-7.07D-08 OVMax= 4.85D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  2.29D-06    CP:  1.00D+00  1.08D+00  1.10D+00  8.58D-01  2.98D-01
                    CP:  1.61D+00  3.00D+00  3.00D+00  2.91D+00
 E= -3055.57375300768     Delta-E=       -0.000000113076 Rises=F Damp=F
 DIIS: error= 2.00D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57375300768     IErMin=10 ErrMin= 2.00D-06
 ErrMax= 2.00D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-09 BMatP= 1.76D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.148D-03-0.826D-02 0.314D-01 0.639D-01 0.101D+00-0.105D+00
 Coeff-Com: -0.922D+00-0.398D+00 0.129D+01 0.950D+00
 Coeff:      0.148D-03-0.826D-02 0.314D-01 0.639D-01 0.101D+00-0.105D+00
 Coeff:     -0.922D+00-0.398D+00 0.129D+01 0.950D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.62D-06 MaxDP=9.60D-04 DE=-1.13D-07 OVMax= 3.14D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  1.25D-06    CP:  1.00D+00  1.08D+00  1.10D+00  8.87D-01  2.32D-01
                    CP:  1.87D+00  3.00D+00  3.00D+00  3.00D+00  1.91D+00
 E= -3055.57375303845     Delta-E=       -0.000000030775 Rises=F Damp=F
 DIIS: error= 7.45D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57375303845     IErMin=11 ErrMin= 7.45D-07
 ErrMax= 7.45D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.84D-10 BMatP= 7.14D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.347D-04 0.417D-04-0.362D-02-0.457D-02 0.267D-01 0.951D-01
 Coeff-Com:  0.117D+00-0.278D+00-0.225D+00 0.264D+00 0.101D+01
 Coeff:      0.347D-04 0.417D-04-0.362D-02-0.457D-02 0.267D-01 0.951D-01
 Coeff:      0.117D+00-0.278D+00-0.225D+00 0.264D+00 0.101D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.23D-06 MaxDP=3.52D-04 DE=-3.08D-08 OVMax= 1.05D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.26D-07    CP:  1.00D+00  1.08D+00  1.10D+00  8.98D-01  2.14D-01
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  2.23D+00
                    CP:  1.37D+00
 E= -3055.57375304144     Delta-E=       -0.000000002990 Rises=F Damp=F
 DIIS: error= 3.94D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57375304144     IErMin=12 ErrMin= 3.94D-07
 ErrMax= 3.94D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-10 BMatP= 9.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.819D-05 0.113D-02-0.547D-02-0.101D-01-0.437D-02 0.464D-01
 Coeff-Com:  0.164D+00-0.465D-01-0.245D+00-0.345D-01 0.350D+00 0.784D+00
 Coeff:     -0.819D-05 0.113D-02-0.547D-02-0.101D-01-0.437D-02 0.464D-01
 Coeff:      0.164D+00-0.465D-01-0.245D+00-0.345D-01 0.350D+00 0.784D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.44D-07 MaxDP=7.49D-05 DE=-2.99D-09 OVMax= 1.63D-05

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  6.67D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.99D-01  2.10D-01
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.44D+00  1.27D+00
 E= -3055.57375304169     Delta-E=       -0.000000000247 Rises=F Damp=F
 DIIS: error= 3.71D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57375304169     IErMin=13 ErrMin= 3.71D-07
 ErrMax= 3.71D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.80D-11 BMatP= 2.11D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.889D-05 0.257D-03-0.528D-03-0.142D-02-0.678D-02-0.928D-02
 Coeff-Com:  0.149D-01 0.465D-01-0.109D-01-0.629D-01-0.123D+00 0.173D+00
 Coeff-Com:  0.980D+00
 Coeff:     -0.889D-05 0.257D-03-0.528D-03-0.142D-02-0.678D-02-0.928D-02
 Coeff:      0.149D-01 0.465D-01-0.109D-01-0.629D-01-0.123D+00 0.173D+00
 Coeff:      0.980D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.11D-08 MaxDP=1.87D-05 DE=-2.47D-10 OVMax= 7.02D-06

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  3.85D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.99D-01  2.11D-01
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  2.30D+00
                    CP:  1.46D+00  1.46D+00  1.54D+00
 E= -3055.57375304191     Delta-E=       -0.000000000224 Rises=F Damp=F
 DIIS: error= 3.30D-07 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -3055.57375304191     IErMin=14 ErrMin= 3.30D-07
 ErrMax= 3.30D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 8.80D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.491D-05-0.583D-03 0.274D-02 0.513D-02 0.254D-02-0.213D-01
 Coeff-Com: -0.823D-01 0.190D-01 0.120D+00 0.232D-01-0.159D+00-0.392D+00
 Coeff-Com: -0.767D-01 0.156D+01
 Coeff:      0.491D-05-0.583D-03 0.274D-02 0.513D-02 0.254D-02-0.213D-01
 Coeff:     -0.823D-01 0.190D-01 0.120D+00 0.232D-01-0.159D+00-0.392D+00
 Coeff:     -0.767D-01 0.156D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.30D-07 MaxDP=1.83D-05 DE=-2.24D-10 OVMax= 1.11D-05

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.14D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.99D-01  2.13D-01
                    CP:  1.96D+00  3.00D+00  3.00D+00  3.00D+00  2.29D+00
                    CP:  1.48D+00  1.65D+00  2.16D+00  2.40D+00
 E= -3055.57375304208     Delta-E=       -0.000000000162 Rises=F Damp=F
 DIIS: error= 2.57D-07 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -3055.57375304208     IErMin=15 ErrMin= 2.57D-07
 ErrMax= 2.57D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-11 BMatP= 5.89D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-04-0.612D-03 0.226D-02 0.462D-02 0.751D-02-0.504D-02
 Coeff-Com: -0.685D-01-0.280D-01 0.888D-01 0.708D-01 0.359D-02-0.407D+00
 Coeff-Com: -0.913D+00 0.991D+00 0.125D+01
 Coeff:      0.111D-04-0.612D-03 0.226D-02 0.462D-02 0.751D-02-0.504D-02
 Coeff:     -0.685D-01-0.280D-01 0.888D-01 0.708D-01 0.359D-02-0.407D+00
 Coeff:     -0.913D+00 0.991D+00 0.125D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.73D-07 MaxDP=2.09D-05 DE=-1.62D-10 OVMax= 1.47D-05

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  5.67D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.98D-01  2.16D-01
                    CP:  1.95D+00  3.00D+00  3.00D+00  3.00D+00  2.28D+00
                    CP:  1.48D+00  1.81D+00  2.78D+00  3.00D+00  2.41D+00
 E= -3055.57375304220     Delta-E=       -0.000000000128 Rises=F Damp=F
 DIIS: error= 1.51D-07 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -3055.57375304220     IErMin=16 ErrMin= 1.51D-07
 ErrMax= 1.51D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-11 BMatP= 4.10D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.104D-06 0.292D-03-0.162D-02-0.286D-02 0.547D-03 0.188D-01
 Coeff-Com:  0.462D-01-0.280D-01-0.749D-01 0.822D-02 0.148D+00 0.190D+00
 Coeff-Com: -0.299D+00-0.101D+01 0.498D+00 0.151D+01
 Coeff:     -0.104D-06 0.292D-03-0.162D-02-0.286D-02 0.547D-03 0.188D-01
 Coeff:      0.462D-01-0.280D-01-0.749D-01 0.822D-02 0.148D+00 0.190D+00
 Coeff:     -0.299D+00-0.101D+01 0.498D+00 0.151D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.18D-07 MaxDP=4.53D-05 DE=-1.28D-10 OVMax= 1.68D-05

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  6.32D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.96D-01  2.19D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.46D+00  1.88D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.53D+00
 E= -3055.57375304237     Delta-E=       -0.000000000165 Rises=F Damp=F
 DIIS: error= 3.74D-08 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57375304237     IErMin=17 ErrMin= 3.74D-08
 ErrMax= 3.74D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-12 BMatP= 1.63D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.214D-05 0.245D-03-0.114D-02-0.213D-02-0.130D-02 0.966D-02
 Coeff-Com:  0.328D-01-0.644D-02-0.504D-01-0.924D-02 0.648D-01 0.158D+00
 Coeff-Com:  0.400D-01-0.623D+00-0.222D-01 0.657D+00 0.754D+00
 Coeff:     -0.214D-05 0.245D-03-0.114D-02-0.213D-02-0.130D-02 0.966D-02
 Coeff:      0.328D-01-0.644D-02-0.504D-01-0.924D-02 0.648D-01 0.158D+00
 Coeff:      0.400D-01-0.623D+00-0.222D-01 0.657D+00 0.754D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=5.10D-08 MaxDP=1.23D-05 DE=-1.65D-10 OVMax= 3.51D-06

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.38D-08    CP:  1.00D+00  1.08D+00  1.10D+00  8.96D-01  2.19D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.26D+00
                    CP:  1.46D+00  1.86D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.88D+00  1.38D+00
 E= -3055.57375304250     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 1.18D-08 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -3055.57375304250     IErMin=18 ErrMin= 1.18D-08
 ErrMax= 1.18D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-13 BMatP= 3.02D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.221D-06-0.351D-04 0.213D-03 0.377D-03-0.339D-03-0.258D-02
 Coeff-Com: -0.681D-02 0.559D-02 0.101D-01-0.200D-02-0.239D-01-0.259D-01
 Coeff-Com:  0.636D-01 0.161D+00-0.110D+00-0.262D+00 0.838D-01 0.111D+01
 Coeff:     -0.221D-06-0.351D-04 0.213D-03 0.377D-03-0.339D-03-0.258D-02
 Coeff:     -0.681D-02 0.559D-02 0.101D-01-0.200D-02-0.239D-01-0.259D-01
 Coeff:      0.636D-01 0.161D+00-0.110D+00-0.262D+00 0.838D-01 0.111D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.86D-08 MaxDP=8.99D-06 DE=-1.34D-10 OVMax= 8.63D-07

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  8.96D-09    CP:  1.00D+00  1.08D+00  1.10D+00  8.96D-01  2.19D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.45D+00  1.83D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.57D+00  1.89D+00
 E= -3055.57375304234     Delta-E=        0.000000000159 Rises=F Damp=F
 DIIS: error= 1.06D-08 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=18 EnMin= -3055.57375304250     IErMin=19 ErrMin= 1.06D-08
 ErrMax= 1.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-13 BMatP= 4.70D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.351D-06-0.592D-04 0.292D-03 0.537D-03 0.124D-03-0.261D-02
 Coeff-Com: -0.867D-02 0.309D-02 0.129D-01 0.129D-02-0.202D-01-0.393D-01
 Coeff-Com:  0.118D-01 0.174D+00-0.305D-01-0.213D+00-0.119D+00 0.354D+00
 Coeff-Com:  0.876D+00
 Coeff:      0.351D-06-0.592D-04 0.292D-03 0.537D-03 0.124D-03-0.261D-02
 Coeff:     -0.867D-02 0.309D-02 0.129D-01 0.129D-02-0.202D-01-0.393D-01
 Coeff:      0.118D-01 0.174D+00-0.305D-01-0.213D+00-0.119D+00 0.354D+00
 Coeff:      0.876D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=5.11D-06 DE= 1.59D-10 OVMax= 2.72D-07

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  3.05D-09    CP:  1.00D+00  1.08D+00  1.10D+00  8.96D-01  2.19D-01
                    CP:  1.94D+00  3.00D+00  3.00D+00  3.00D+00  2.25D+00
                    CP:  1.44D+00  1.81D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.64D+00  2.31D+00  1.57D+00
 E= -3055.57375304242     Delta-E=       -0.000000000075 Rises=F Damp=F
 DIIS: error= 9.57D-09 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=18 EnMin= -3055.57375304250     IErMin=20 ErrMin= 9.57D-09
 ErrMax= 9.57D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-14 BMatP= 1.55D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-06 0.562D-05-0.427D-04-0.743D-04 0.137D-03 0.670D-03
 Coeff-Com:  0.145D-02-0.168D-02-0.219D-02 0.883D-03 0.642D-02 0.526D-02
 Coeff-Com: -0.222D-01-0.418D-01 0.393D-01 0.752D-01-0.483D-01-0.391D+00
 Coeff-Com:  0.106D+00 0.127D+01
 Coeff:      0.138D-06 0.562D-05-0.427D-04-0.743D-04 0.137D-03 0.670D-03
 Coeff:      0.145D-02-0.168D-02-0.219D-02 0.883D-03 0.642D-02 0.526D-02
 Coeff:     -0.222D-01-0.418D-01 0.393D-01 0.752D-01-0.483D-01-0.391D+00
 Coeff:      0.106D+00 0.127D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.45D-08 MaxDP=5.34D-06 DE=-7.55D-11 OVMax= 2.43D-07

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -3055.57375304237     Delta-E=        0.000000000047 Rises=F Damp=F
 DIIS: error= 7.80D-09 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=17 EnMin= -3055.57375304250     IErMin=20 ErrMin= 7.80D-09
 ErrMax= 7.80D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-14 BMatP= 5.70D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-04-0.847D-04-0.154D-03-0.209D-05 0.794D-03 0.257D-02
 Coeff-Com: -0.111D-02-0.383D-02-0.220D-03 0.646D-02 0.117D-01-0.584D-02
 Coeff-Com: -0.552D-01 0.140D-01 0.706D-01 0.270D-01-0.154D+00-0.235D+00
 Coeff-Com:  0.175D+00 0.115D+01
 Coeff:      0.162D-04-0.847D-04-0.154D-03-0.209D-05 0.794D-03 0.257D-02
 Coeff:     -0.111D-02-0.383D-02-0.220D-03 0.646D-02 0.117D-01-0.584D-02
 Coeff:     -0.552D-01 0.140D-01 0.706D-01 0.270D-01-0.154D+00-0.235D+00
 Coeff:      0.175D+00 0.115D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.57D-08 MaxDP=5.47D-06 DE= 4.73D-11 OVMax= 1.66D-07

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  1.50D-08    CP:  1.00D+00
 E= -3055.57375304238     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 6.41D-09 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=16 EnMin= -3055.57375304250     IErMin=20 ErrMin= 6.41D-09
 ErrMax= 6.41D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-14 BMatP= 2.26D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 20 BigCof=    0.00 CofMax=   10.00 Det=-4.37D-15
 Inversion failed.  Reducing to 19 matrices.
 Large coefficients: NSaved= 19 BigCof=    0.00 CofMax=   10.00 Det=-4.46D-15
 Inversion failed.  Reducing to 18 matrices.
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-4.46D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-4.51D-15
 Inversion failed.  Reducing to 16 matrices.
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-4.53D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.454D-04 0.279D-04-0.112D-03-0.365D-03 0.103D-03 0.389D-02
 Coeff-Com:  0.314D-02-0.757D-02-0.967D-02 0.175D-01 0.906D-01-0.496D-01
 Coeff-Com: -0.343D+00 0.170D-01 0.128D+01
 Coeff:      0.454D-04 0.279D-04-0.112D-03-0.365D-03 0.103D-03 0.389D-02
 Coeff:      0.314D-02-0.757D-02-0.967D-02 0.175D-01 0.906D-01-0.496D-01
 Coeff:     -0.343D+00 0.170D-01 0.128D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.92D-09 MaxDP=2.37D-06 DE=-1.09D-11 OVMax= 1.37D-07

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  2.95D-09    CP:  1.00D+00  1.30D+00
 E= -3055.57375304239     Delta-E=       -0.000000000004 Rises=F Damp=F
 DIIS: error= 5.20D-09 at cycle  23 NSaved=  16.
 NSaved=16 IEnMin=11 EnMin= -3055.57375304250     IErMin=16 ErrMin= 5.20D-09
 ErrMax= 5.20D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-15 BMatP= 1.29D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.78D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.738D-04-0.543D-04-0.298D-03-0.871D-03 0.120D-02 0.701D-02
 Coeff-Com: -0.283D-02-0.115D-01-0.465D-02 0.332D-01 0.681D-01-0.552D-01
 Coeff-Com: -0.500D+00 0.340D-01 0.143D+01
 Coeff:      0.738D-04-0.543D-04-0.298D-03-0.871D-03 0.120D-02 0.701D-02
 Coeff:     -0.283D-02-0.115D-01-0.465D-02 0.332D-01 0.681D-01-0.552D-01
 Coeff:     -0.500D+00 0.340D-01 0.143D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.52D-09 MaxDP=1.86D-06 DE=-3.64D-12 OVMax= 1.56D-07

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.89D-09    CP:  1.00D+00  1.14D+00  2.90D+00
 E= -3055.57375304231     Delta-E=        0.000000000075 Rises=F Damp=F
 DIIS: error= 3.78D-09 at cycle  24 NSaved=  16.
 NSaved=16 IEnMin=10 EnMin= -3055.57375304250     IErMin=16 ErrMin= 3.78D-09
 ErrMax= 3.78D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-15 BMatP= 8.40D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.12D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.433D-04 0.314D-04-0.857D-03-0.222D-02 0.239D-02 0.321D-02
 Coeff-Com: -0.270D-03-0.108D-01-0.273D-01 0.825D-01 0.207D+00-0.244D+00
 Coeff-Com: -0.120D+01 0.479D+00 0.171D+01
 Coeff:      0.433D-04 0.314D-04-0.857D-03-0.222D-02 0.239D-02 0.321D-02
 Coeff:     -0.270D-03-0.108D-01-0.273D-01 0.825D-01 0.207D+00-0.244D+00
 Coeff:     -0.120D+01 0.479D+00 0.171D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.72D-09 MaxDP=3.22D-06 DE= 7.55D-11 OVMax= 2.50D-07

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  7.84D-09    CP:  1.00D+00  1.09D+00  3.00D+00  2.23D+00
 E= -3055.57375304226     Delta-E=        0.000000000054 Rises=F Damp=F
 DIIS: error= 1.55D-09 at cycle  25 NSaved=  16.
 NSaved=16 IEnMin= 9 EnMin= -3055.57375304250     IErMin=16 ErrMin= 1.55D-09
 ErrMax= 1.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-15 BMatP= 5.11D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-1.01D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.897D-04-0.301D-04-0.162D-02-0.170D-02 0.373D-02 0.505D-02
 Coeff-Com: -0.926D-02-0.520D-01 0.215D-01 0.190D+00 0.563D-01-0.793D+00
 Coeff-Com: -0.200D+00 0.109D+01 0.696D+00
 Coeff:      0.897D-04-0.301D-04-0.162D-02-0.170D-02 0.373D-02 0.505D-02
 Coeff:     -0.926D-02-0.520D-01 0.215D-01 0.190D+00 0.563D-01-0.793D+00
 Coeff:     -0.200D+00 0.109D+01 0.696D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.93D-09 MaxDP=1.74D-06 DE= 5.37D-11 OVMax= 9.11D-08

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  6.93D-10    CP:  1.00D+00  1.13D+00  3.00D+00  3.00D+00  1.34D+00
 E= -3055.57375304246     Delta-E=       -0.000000000208 Rises=F Damp=F
 DIIS: error= 7.54D-10 at cycle  26 NSaved=  16.
 NSaved=16 IEnMin= 8 EnMin= -3055.57375304250     IErMin=16 ErrMin= 7.54D-10
 ErrMax= 7.54D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-16 BMatP= 2.64D-15
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.65D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.171D-03 0.438D-03-0.512D-03-0.934D-03-0.422D-04 0.399D-02
 Coeff-Com:  0.127D-01-0.144D-01-0.478D-01 0.195D-01 0.324D+00-0.176D+00
 Coeff-Com: -0.435D+00-0.271D-01 0.134D+01
 Coeff:      0.171D-03 0.438D-03-0.512D-03-0.934D-03-0.422D-04 0.399D-02
 Coeff:      0.127D-01-0.144D-01-0.478D-01 0.195D-01 0.324D+00-0.176D+00
 Coeff:     -0.435D+00-0.271D-01 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.48D-09 MaxDP=1.62D-06 DE=-2.08D-10 OVMax= 6.09D-08

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  7.67D-10    CP:  1.00D+00  1.33D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.78D+00
 E= -3055.57375304234     Delta-E=        0.000000000129 Rises=F Damp=F
 DIIS: error= 1.78D-10 at cycle  27 NSaved=  16.
 NSaved=16 IEnMin= 7 EnMin= -3055.57375304250     IErMin=16 ErrMin= 1.78D-10
 ErrMax= 1.78D-10  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-16 BMatP= 4.09D-16
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-2.59D-16
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.324D-03 0.958D-04-0.775D-03-0.631D-03 0.278D-02 0.117D-01
 Coeff-Com: -0.119D-01-0.523D-01-0.527D-02 0.354D+00-0.439D-01-0.488D+00
 Coeff-Com: -0.221D+00 0.760D+00 0.694D+00
 Coeff:      0.324D-03 0.958D-04-0.775D-03-0.631D-03 0.278D-02 0.117D-01
 Coeff:     -0.119D-01-0.523D-01-0.527D-02 0.354D+00-0.439D-01-0.488D+00
 Coeff:     -0.221D+00 0.760D+00 0.694D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.87D-10 MaxDP=3.09D-07 DE= 1.29D-10 OVMax= 1.43D-08

 Error on total polarization charges =  0.01384
 SCF Done:  E(UBHandHLYP) =  -3055.57375304     A.U. after   27 cycles
            NFock= 27  Conv=0.89D-09     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044810636304D+03 PE=-1.226264459104D+04 EE= 3.630449770511D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 15:06:26 2022, MaxMem=  1073741824 cpu:      8567.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11485802D+03


 **** Warning!!: The largest beta MO coefficient is  0.11880065D+03

 Leave Link  801 at Fri Jul  8 15:06:26 2022, MaxMem=  1073741824 cpu:         0.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 15:06:28 2022, MaxMem=  1073741824 cpu:        21.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 15:06:28 2022, MaxMem=  1073741824 cpu:         1.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 15:18:31 2022, MaxMem=  1073741824 cpu:     11538.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.17D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 3.47D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.95D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.12D-03 5.59D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.98D-05 5.97D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.42D-07 5.81D-05.
    108 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.77D-09 3.67D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.64D-11 3.93D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.16D-13 2.79D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 9.88D-15 8.33D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 4.31D-15 4.80D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.84D-14
 Solved reduced A of dimension   929 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 16:21:13 2022, MaxMem=  1073741824 cpu:     60115.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul  8 16:21:32 2022, MaxMem=  1073741824 cpu:       291.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 16:21:32 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 16:29:51 2022, MaxMem=  1073741824 cpu:      7977.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.34853876D+00 2.24508650D+00 2.46148722D+00
 Polarizability= 2.37424568D+02 4.45586814D+00 2.23235102D+02
                 2.81207471D+00 1.32034888D+00 1.94415370D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000009051   -0.000027325    0.000015459
      2        6           0.000014594    0.000035095    0.000035848
      3        6           0.000011828   -0.000022416   -0.000021936
      4        6          -0.000045520   -0.000000213   -0.000037722
      5        6           0.000025010   -0.000014816   -0.000030016
      6        7          -0.000015094    0.000043990   -0.000025280
      7        8          -0.000003994   -0.000006429    0.000020796
      8        8          -0.000002435    0.000008978   -0.000009342
      9        1          -0.000003564   -0.000006303   -0.000011631
     10        1           0.000041492    0.000012245   -0.000008367
     11        1           0.000000262    0.000002607   -0.000000873
     12        1           0.000003504   -0.000009365   -0.000008854
     13        1           0.000010277    0.000006955   -0.000026313
     14        1          -0.000000184   -0.000017054    0.000008542
     15        1           0.000013386   -0.000007645    0.000004798
     16        1           0.000000828    0.000003280    0.000008704
     17        6          -0.000011209    0.000011697    0.000001091
     18        6           0.000001756   -0.000001152   -0.000001320
     19        8          -0.000009415   -0.000002275   -0.000010337
     20        8           0.000002156   -0.000001541   -0.000008345
     21        1          -0.000000800    0.000004988   -0.000007615
     22        7          -0.000002124    0.000001986    0.000009972
     23        6           0.000001235   -0.000004210    0.000008752
     24        1           0.000003556    0.000005872    0.000007312
     25        6           0.000000948   -0.000002573    0.000008304
     26        1           0.000000478    0.000000159    0.000015362
     27        1          -0.000000831   -0.000007628    0.000011372
     28        6          -0.000000596    0.000002112    0.000002467
     29        1           0.000000555    0.000001001    0.000013292
     30        1          -0.000000773   -0.000006154    0.000010290
     31        1           0.000003374    0.000004477    0.000006146
     32        1          -0.000001224   -0.000001590    0.000000688
     33        1          -0.000003443   -0.000005452    0.000002435
     34       29           0.000002423   -0.000007206    0.000004460
     35       17           0.000002867    0.000009987    0.000019414
     36        8           0.000000918   -0.000012342   -0.000000063
     37        8           0.000028077   -0.000012561   -0.000000121
     38        1          -0.000006072   -0.000014183    0.000006538
     39        1          -0.000000699   -0.000010023   -0.000001155
     40        1           0.000001504    0.000006210   -0.000017077
     41        1           0.000005113    0.000015200   -0.000013678
     42        1          -0.000039586    0.000000661    0.000009826
     43        1          -0.000019526    0.000022955    0.000008179
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000045520 RMS     0.000013880
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 16:29:51 2022, MaxMem=  1073741824 cpu:         1.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000155894 RMS     0.000020482
 Search for a local minimum.
 Step number  16 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .20482D-04 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -2.46D-05 DEPred=-2.89D-05 R= 8.52D-01
 TightC=F SS=  1.41D+00  RLast= 1.77D-01 DXNew= 4.2426D-01 5.2998D-01
 Trust test= 8.52D-01 RLast= 1.77D-01 DXMaxT set to 4.24D-01
 ITU=  1 -1  1  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---    0.00043   0.00047   0.00073   0.00081   0.00224
     Eigenvalues ---    0.00271   0.00320   0.00389   0.00396   0.00574
     Eigenvalues ---    0.00661   0.00758   0.00813   0.01098   0.01273
     Eigenvalues ---    0.01368   0.01411   0.01579   0.01846   0.01922
     Eigenvalues ---    0.01973   0.02068   0.02210   0.02535   0.02712
     Eigenvalues ---    0.03239   0.03308   0.03768   0.04108   0.04130
     Eigenvalues ---    0.04167   0.04215   0.04228   0.04329   0.04381
     Eigenvalues ---    0.04423   0.04477   0.04565   0.04588   0.04681
     Eigenvalues ---    0.04840   0.05106   0.05156   0.05314   0.05323
     Eigenvalues ---    0.05438   0.05495   0.05818   0.06202   0.06240
     Eigenvalues ---    0.06385   0.06456   0.06688   0.06743   0.06865
     Eigenvalues ---    0.07020   0.07158   0.07271   0.07566   0.08182
     Eigenvalues ---    0.08351   0.09215   0.09623   0.09810   0.10257
     Eigenvalues ---    0.10317   0.10472   0.10599   0.11364   0.12711
     Eigenvalues ---    0.13357   0.14240   0.15708   0.16995   0.17429
     Eigenvalues ---    0.19974   0.21354   0.22242   0.23369   0.23805
     Eigenvalues ---    0.24470   0.25112   0.25428   0.25855   0.26288
     Eigenvalues ---    0.26795   0.28697   0.29158   0.30202   0.31002
     Eigenvalues ---    0.32097   0.32602   0.33936   0.35478   0.35700
     Eigenvalues ---    0.36002   0.36010   0.36114   0.36414   0.36476
     Eigenvalues ---    0.36675   0.36832   0.36927   0.36963   0.37028
     Eigenvalues ---    0.37153   0.37324   0.37657   0.39950   0.45576
     Eigenvalues ---    0.46585   0.46699   0.53186   0.54018   0.54308
     Eigenvalues ---    0.55351   0.55643   0.56517   0.56848   0.57902
     Eigenvalues ---    0.87366   0.89880   1.65822
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14
 RFO step:  Lambda=-2.07427621D-07.
 NNeg= 0 NP= 3 Switch=  2.50D-03 Rises=F DC= -3.87D-06 SmlDif=  1.00D-05
 RMS Error=  0.7349037331D-04 NUsed= 3 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.78679    0.14090    0.07232
 Iteration  1 RMS(Cart)=  0.00282489 RMS(Int)=  0.00000496
 Iteration  2 RMS(Cart)=  0.00001035 RMS(Int)=  0.00000330
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000330
 ITry= 1 IFail=0 DXMaxC= 1.46D-02 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84278   0.00003  -0.00002   0.00002   0.00000   2.84278
    R2        2.45390  -0.00001   0.00001  -0.00001   0.00000   2.45389
    R3        2.30050   0.00001   0.00000   0.00001   0.00001   2.30051
    R4        2.93972   0.00004   0.00003  -0.00003   0.00001   2.93973
    R5        2.81421   0.00001  -0.00010  -0.00004  -0.00013   2.81408
    R6        2.04830   0.00001   0.00001   0.00002   0.00003   2.04834
    R7        2.89694  -0.00002   0.00012   0.00001   0.00013   2.89707
    R8        2.04583   0.00000  -0.00002   0.00000  -0.00002   2.04581
    R9        2.04760   0.00000   0.00000   0.00000   0.00000   2.04760
   R10        2.86266   0.00001   0.00008   0.00002   0.00010   2.86276
   R11        2.04641   0.00000   0.00000   0.00000   0.00000   2.04641
   R12        2.05122  -0.00002  -0.00004  -0.00002  -0.00006   2.05115
   R13        2.83240   0.00002  -0.00002   0.00001  -0.00001   2.83239
   R14        2.04326  -0.00001   0.00001   0.00000   0.00001   2.04327
   R15        2.04667   0.00002   0.00003  -0.00001   0.00002   2.04669
   R16        1.96370   0.00000   0.00011   0.00003   0.00013   1.96384
   R17        1.91602   0.00000   0.00003   0.00001   0.00004   1.91605
   R18        1.81681   0.00000  -0.00001   0.00001   0.00000   1.81681
   R19        3.79367   0.00002   0.00006  -0.00010  -0.00004   3.79363
   R20        2.83334  -0.00002   0.00002   0.00001   0.00004   2.83338
   R21        2.30100  -0.00001   0.00000  -0.00001   0.00000   2.30100
   R22        2.46429  -0.00001   0.00000   0.00000  -0.00001   2.46428
   R23        2.78376   0.00000   0.00002   0.00002   0.00003   2.78379
   R24        2.88148   0.00000  -0.00004  -0.00001  -0.00004   2.88144
   R25        2.05897   0.00000   0.00001  -0.00001   0.00000   2.05897
   R26        1.82053   0.00000   0.00000   0.00000   0.00000   1.82053
   R27        2.80262   0.00000   0.00004  -0.00003   0.00000   2.80262
   R28        1.91743   0.00000   0.00000  -0.00001  -0.00001   1.91742
   R29        3.79537   0.00002   0.00007  -0.00007   0.00000   3.79537
   R30        2.91785   0.00000   0.00004  -0.00002   0.00001   2.91786
   R31        2.04436   0.00000   0.00000  -0.00001   0.00000   2.04436
   R32        2.04814   0.00000  -0.00001   0.00001   0.00000   2.04814
   R33        2.92164   0.00000  -0.00004   0.00002  -0.00002   2.92163
   R34        2.04858   0.00000   0.00000   0.00000   0.00000   2.04858
   R35        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
   R36        2.05204   0.00000   0.00002  -0.00002   0.00001   2.05204
   R37        2.04632   0.00000   0.00000   0.00000   0.00000   2.04633
   R38        4.26135   0.00000   0.00008   0.00001   0.00009   4.26144
   R39        3.87303   0.00000  -0.00030   0.00008  -0.00022   3.87281
   R40        1.81198   0.00000   0.00000   0.00000   0.00000   1.81199
   R41        1.81152   0.00000   0.00000   0.00001   0.00001   1.81153
   R42        1.80593   0.00000   0.00000   0.00000   0.00000   1.80593
   R43        1.81879  -0.00001   0.00000  -0.00001  -0.00001   1.81878
   R44        3.31681  -0.00003  -0.00155  -0.00011  -0.00166   3.31515
    A1        2.06785  -0.00006  -0.00002   0.00010   0.00008   2.06793
    A2        2.11615   0.00012   0.00001  -0.00010  -0.00009   2.11606
    A3        2.09881  -0.00006   0.00001   0.00000   0.00001   2.09881
    A4        1.97935   0.00000   0.00017  -0.00004   0.00012   1.97947
    A5        1.93409   0.00003   0.00016  -0.00007   0.00008   1.93417
    A6        1.89497  -0.00002  -0.00004   0.00006   0.00002   1.89499
    A7        1.84060   0.00000   0.00000   0.00010   0.00011   1.84072
    A8        1.93247  -0.00001  -0.00016   0.00002  -0.00015   1.93232
    A9        1.87984   0.00000  -0.00013  -0.00007  -0.00021   1.87963
   A10        1.83029   0.00002  -0.00002   0.00008   0.00009   1.83038
   A11        1.89573  -0.00001   0.00006   0.00001   0.00006   1.89578
   A12        1.95323   0.00000   0.00000  -0.00002  -0.00003   1.95321
   A13        1.94708  -0.00003   0.00004   0.00002   0.00005   1.94713
   A14        1.95322   0.00001  -0.00008  -0.00006  -0.00015   1.95308
   A15        1.88420   0.00000   0.00001  -0.00003  -0.00002   1.88418
   A16        1.82038  -0.00003   0.00011   0.00014   0.00026   1.82065
   A17        1.95491  -0.00001  -0.00005  -0.00005  -0.00011   1.95480
   A18        1.93245   0.00004   0.00015   0.00006   0.00021   1.93266
   A19        1.94682   0.00001  -0.00011  -0.00011  -0.00022   1.94660
   A20        1.92008   0.00000   0.00003   0.00005   0.00007   1.92015
   A21        1.88916  -0.00002  -0.00012  -0.00008  -0.00020   1.88897
   A22        1.78480   0.00004   0.00002   0.00023   0.00026   1.78506
   A23        2.01026  -0.00002  -0.00002  -0.00012  -0.00015   2.01010
   A24        1.96413   0.00001   0.00008  -0.00003   0.00006   1.96418
   A25        1.89692   0.00000   0.00016  -0.00002   0.00013   1.89705
   A26        1.88203  -0.00003  -0.00017  -0.00008  -0.00025   1.88178
   A27        1.91635   0.00001  -0.00007   0.00003  -0.00003   1.91632
   A28        1.85587  -0.00004  -0.00040   0.00001  -0.00038   1.85550
   A29        1.96689   0.00004   0.00019   0.00013   0.00031   1.96720
   A30        1.94637   0.00001   0.00003  -0.00012  -0.00009   1.94629
   A31        1.88564   0.00001   0.00041   0.00039   0.00080   1.88644
   A32        1.95450   0.00001  -0.00004  -0.00014  -0.00019   1.95432
   A33        1.85546  -0.00002  -0.00017  -0.00025  -0.00042   1.85504
   A34        2.00722  -0.00001   0.00000   0.00005   0.00005   2.00727
   A35        2.31782  -0.00016   0.00009   0.00011   0.00020   2.31802
   A36        2.10853  -0.00002   0.00003  -0.00005  -0.00002   2.10851
   A37        2.00588   0.00001   0.00000   0.00004   0.00003   2.00591
   A38        2.16775   0.00001  -0.00002   0.00001  -0.00001   2.16774
   A39        1.90428  -0.00001   0.00002   0.00001   0.00003   1.90431
   A40        2.11158   0.00000  -0.00005   0.00009   0.00003   2.11162
   A41        1.82996   0.00001   0.00003  -0.00006  -0.00003   1.82993
   A42        1.82727   0.00001  -0.00008   0.00005  -0.00003   1.82724
   A43        1.86911   0.00001   0.00005  -0.00008  -0.00002   1.86909
   A44        1.91062  -0.00001   0.00004  -0.00003   0.00001   1.91063
   A45        1.93750   0.00000  -0.00002  -0.00003  -0.00005   1.93744
   A46        1.79652  -0.00001   0.00005  -0.00005   0.00000   1.79651
   A47        1.87711  -0.00001  -0.00003   0.00005   0.00003   1.87714
   A48        1.95699   0.00004   0.00006  -0.00001   0.00006   1.95705
   A49        1.85354   0.00001   0.00000   0.00005   0.00004   1.85358
   A50        2.21518  -0.00003   0.00001  -0.00015  -0.00014   2.21504
   A51        1.74206   0.00000  -0.00011   0.00015   0.00004   1.74210
   A52        1.83278   0.00000   0.00004  -0.00001   0.00003   1.83281
   A53        1.90848   0.00000  -0.00003   0.00004   0.00000   1.90848
   A54        1.88824   0.00000   0.00005  -0.00003   0.00003   1.88827
   A55        1.99102  -0.00001  -0.00004   0.00003  -0.00001   1.99101
   A56        1.94464   0.00001   0.00000  -0.00003  -0.00003   1.94461
   A57        1.89539   0.00000  -0.00002   0.00000  -0.00002   1.89537
   A58        1.84379   0.00000   0.00000  -0.00002  -0.00001   1.84377
   A59        1.93852   0.00000   0.00004  -0.00002   0.00002   1.93854
   A60        1.92569   0.00000  -0.00004   0.00002  -0.00002   1.92567
   A61        1.93231   0.00000   0.00005  -0.00003   0.00002   1.93233
   A62        1.94560   0.00000  -0.00007   0.00005  -0.00002   1.94558
   A63        1.87884   0.00000   0.00001   0.00000   0.00001   1.87885
   A64        1.78768   0.00000  -0.00005   0.00004  -0.00001   1.78766
   A65        1.92523   0.00000  -0.00008   0.00004  -0.00004   1.92519
   A66        1.95149   0.00000   0.00008  -0.00004   0.00004   1.95153
   A67        1.94050   0.00000   0.00002  -0.00001   0.00000   1.94051
   A68        1.97199   0.00000   0.00001  -0.00001   0.00000   1.97199
   A69        1.88651   0.00000   0.00002  -0.00002   0.00000   1.88651
   A70        2.81544   0.00006   0.00012   0.00029   0.00041   2.81584
   A71        1.63905  -0.00001  -0.00007   0.00007   0.00000   1.63905
   A72        1.53296  -0.00001  -0.00013  -0.00020  -0.00032   1.53264
   A73        1.64258  -0.00002  -0.00015   0.00004  -0.00011   1.64247
   A74        1.59263   0.00001   0.00004  -0.00009  -0.00004   1.59258
   A75        2.74419   0.00000   0.00084   0.00011   0.00095   2.74514
   A76        2.06674   0.00000  -0.00004  -0.00002  -0.00007   2.06667
   A77        2.06397   0.00000  -0.00029  -0.00012  -0.00041   2.06356
   A78        1.86573   0.00000  -0.00003  -0.00001  -0.00003   1.86570
   A79        1.86445   0.00000   0.00000   0.00002   0.00002   1.86447
   A80        2.11647   0.00000  -0.00033   0.00009  -0.00024   2.11623
   A81        2.00074   0.00001   0.00010   0.00014   0.00024   2.00098
   A82        2.81705  -0.00008   0.00198  -0.00071   0.00127   2.81832
    D1        1.29075  -0.00003  -0.00054  -0.00028  -0.00083   1.28993
    D2       -2.92632  -0.00001  -0.00032  -0.00023  -0.00054  -2.92686
    D3       -0.86508   0.00000  -0.00041  -0.00032  -0.00073  -0.86581
    D4       -1.82128  -0.00005  -0.00062  -0.00018  -0.00080  -1.82209
    D5        0.24483  -0.00003  -0.00040  -0.00012  -0.00052   0.24432
    D6        2.30607  -0.00002  -0.00049  -0.00022  -0.00071   2.30536
    D7        0.06570  -0.00002  -0.00038  -0.00009  -0.00046   0.06524
    D8       -3.10514   0.00000  -0.00030  -0.00019  -0.00049  -3.10563
    D9       -3.00316  -0.00001   0.00057  -0.00034   0.00024  -3.00293
   D10        0.16850  -0.00003   0.00049  -0.00023   0.00026   0.16876
   D11        2.11067   0.00005   0.00261   0.00047   0.00308   2.11375
   D12       -2.08892   0.00003   0.00267   0.00054   0.00322  -2.08570
   D13       -0.01044   0.00003   0.00272   0.00050   0.00322  -0.00722
   D14       -0.00872   0.00001   0.00232   0.00052   0.00283  -0.00589
   D15        2.07488  -0.00001   0.00238   0.00059   0.00297   2.07785
   D16       -2.12983  -0.00001   0.00243   0.00054   0.00297  -2.12686
   D17       -2.03736   0.00001   0.00255   0.00054   0.00309  -2.03427
   D18        0.04624  -0.00001   0.00262   0.00061   0.00322   0.04946
   D19        2.12472  -0.00001   0.00266   0.00057   0.00322   2.12794
   D20       -2.57196  -0.00003  -0.00234  -0.00001  -0.00234  -2.57430
   D21       -0.50924  -0.00002  -0.00198   0.00055  -0.00143  -0.51067
   D22        1.57606  -0.00002  -0.00205   0.00023  -0.00181   1.57424
   D23       -0.42344  -0.00001  -0.00205  -0.00003  -0.00208  -0.42552
   D24        1.63928   0.00000  -0.00169   0.00053  -0.00116   1.63811
   D25       -2.55862   0.00000  -0.00175   0.00021  -0.00155  -2.56016
   D26        1.64081  -0.00002  -0.00230   0.00000  -0.00230   1.63852
   D27       -2.57965  -0.00001  -0.00195   0.00056  -0.00138  -2.58103
   D28       -0.49436  -0.00001  -0.00201   0.00024  -0.00176  -0.49612
   D29        0.42863  -0.00001  -0.00174  -0.00080  -0.00254   0.42609
   D30        2.53667  -0.00002  -0.00182  -0.00087  -0.00269   2.53398
   D31       -1.63603  -0.00001  -0.00191  -0.00097  -0.00287  -1.63890
   D32       -1.62021   0.00000  -0.00181  -0.00087  -0.00268  -1.62290
   D33        0.48783  -0.00001  -0.00190  -0.00094  -0.00284   0.48500
   D34        2.59832   0.00000  -0.00198  -0.00103  -0.00302   2.59530
   D35        2.54974   0.00001  -0.00179  -0.00080  -0.00260   2.54714
   D36       -1.62540   0.00000  -0.00188  -0.00087  -0.00275  -1.62815
   D37        0.48509   0.00001  -0.00196  -0.00097  -0.00293   0.48215
   D38       -0.68447  -0.00002   0.00047   0.00076   0.00122  -0.68325
   D39       -2.73828  -0.00003   0.00028   0.00070   0.00097  -2.73731
   D40        1.33023  -0.00002   0.00031   0.00078   0.00110   1.33132
   D41       -2.79791   0.00000   0.00052   0.00079   0.00131  -2.79661
   D42        1.43147   0.00000   0.00033   0.00073   0.00106   1.43252
   D43       -0.78321   0.00000   0.00036   0.00082   0.00118  -0.78203
   D44        1.38862   0.00002   0.00071   0.00093   0.00165   1.39027
   D45       -0.66518   0.00001   0.00052   0.00087   0.00139  -0.66379
   D46       -2.87986   0.00001   0.00056   0.00096   0.00152  -2.87834
   D47        0.69320   0.00002   0.00098  -0.00046   0.00053   0.69373
   D48       -1.42241  -0.00001   0.00076  -0.00083  -0.00007  -1.42248
   D49        2.82322   0.00001   0.00073  -0.00068   0.00005   2.82328
   D50        2.82627   0.00002   0.00104  -0.00049   0.00055   2.82682
   D51        0.71065  -0.00001   0.00082  -0.00086  -0.00004   0.71061
   D52       -1.32690   0.00000   0.00079  -0.00071   0.00008  -1.32682
   D53       -1.38044   0.00001   0.00095  -0.00050   0.00044  -1.37999
   D54        2.78713  -0.00002   0.00073  -0.00087  -0.00015   2.78698
   D55        0.74958   0.00000   0.00070  -0.00073  -0.00003   0.74955
   D56       -2.56865   0.00001  -0.00183  -0.00621  -0.00804  -2.57669
   D57       -0.52348  -0.00001  -0.00195  -0.00587  -0.00781  -0.53129
   D58        1.57730  -0.00001  -0.00187  -0.00597  -0.00784   1.56946
   D59       -3.11584  -0.00004  -0.00160   0.00083  -0.00077  -3.11661
   D60        1.15598  -0.00003  -0.00102   0.00002  -0.00100   1.15497
   D61       -1.58879  -0.00003  -0.00185  -0.00008  -0.00193  -1.59072
   D62        0.45071   0.00000   0.00055   0.00092   0.00148   0.45219
   D63        2.56973   0.00000   0.00042   0.00107   0.00149   2.57122
   D64       -1.54653   0.00000   0.00047   0.00103   0.00150  -1.54502
   D65       -2.73762   0.00001   0.00065   0.00083   0.00148  -2.73614
   D66       -0.61860   0.00001   0.00052   0.00097   0.00149  -0.61711
   D67        1.54833   0.00001   0.00056   0.00094   0.00150   1.54983
   D68       -3.08150  -0.00001  -0.00031   0.00007  -0.00024  -3.08174
   D69        0.01156   0.00000  -0.00021  -0.00003  -0.00024   0.01132
   D70        3.07178  -0.00001  -0.00004   0.00012   0.00008   3.07186
   D71        1.11891  -0.00001  -0.00004   0.00007   0.00002   1.11893
   D72       -0.77926  -0.00002   0.00007  -0.00014  -0.00007  -0.77933
   D73        0.78799   0.00000   0.00006  -0.00003   0.00004   0.78803
   D74       -1.16488   0.00000   0.00006  -0.00008  -0.00002  -1.16490
   D75       -3.06305  -0.00001   0.00018  -0.00028  -0.00011  -3.06316
   D76       -1.23969   0.00000   0.00003   0.00002   0.00005  -1.23964
   D77        3.09062   0.00000   0.00003  -0.00003   0.00000   3.09062
   D78        1.19245  -0.00001   0.00014  -0.00024  -0.00009   1.19236
   D79       -2.76921   0.00001  -0.00043   0.00017  -0.00026  -2.76948
   D80       -0.70223   0.00001  -0.00048   0.00020  -0.00028  -0.70251
   D81        1.39761   0.00001  -0.00046   0.00018  -0.00028   1.39733
   D82       -0.61340  -0.00001  -0.00051   0.00029  -0.00022  -0.61362
   D83        1.45358  -0.00001  -0.00056   0.00032  -0.00024   1.45334
   D84       -2.72977  -0.00001  -0.00053   0.00030  -0.00024  -2.73000
   D85        1.38533   0.00000  -0.00047   0.00021  -0.00026   1.38508
   D86       -2.83087   0.00000  -0.00052   0.00024  -0.00028  -2.83115
   D87       -0.73103   0.00000  -0.00049   0.00022  -0.00027  -0.73131
   D88       -0.63349   0.00000   0.00042  -0.00026   0.00016  -0.63333
   D89       -2.77688   0.00001   0.00046  -0.00031   0.00015  -2.77673
   D90        1.44491   0.00001   0.00047  -0.00032   0.00015   1.44507
   D91        1.33674  -0.00001   0.00041  -0.00020   0.00020   1.33695
   D92       -0.80665   0.00000   0.00045  -0.00025   0.00019  -0.80645
   D93       -2.86804   0.00000   0.00046  -0.00026   0.00020  -2.86784
   D94       -2.91973  -0.00002   0.00025  -0.00005   0.00020  -2.91952
   D95        1.22007  -0.00002   0.00029  -0.00009   0.00020   1.22026
   D96       -0.84133  -0.00001   0.00030  -0.00010   0.00020  -0.84113
   D97        0.57238  -0.00001  -0.00094  -0.00137  -0.00231   0.57006
   D98        2.58322  -0.00002  -0.00151  -0.00056  -0.00206   2.58116
   D99       -0.94486  -0.00002  -0.00066  -0.00046  -0.00112  -0.94598
   D100       2.79637  -0.00001  -0.00077  -0.00163  -0.00240   2.79397
   D101      -1.47597  -0.00001  -0.00134  -0.00081  -0.00215  -1.47812
   D102       1.27913  -0.00001  -0.00049  -0.00071  -0.00121   1.27793
   D103      -1.41068  -0.00001  -0.00088  -0.00151  -0.00239  -1.41307
   D104       0.60017  -0.00002  -0.00144  -0.00070  -0.00214   0.59803
   D105      -2.92792  -0.00002  -0.00060  -0.00060  -0.00119  -2.92911
   D106       0.24984   0.00000  -0.00074   0.00045  -0.00028   0.24956
   D107      -1.84624   0.00000  -0.00083   0.00051  -0.00031  -1.84656
   D108       2.35488   0.00000  -0.00084   0.00051  -0.00033   2.35456
   D109       2.33906   0.00000  -0.00077   0.00051  -0.00026   2.33880
   D110       0.24298   0.00000  -0.00086   0.00057  -0.00029   0.24268
   D111      -1.83908   0.00000  -0.00087   0.00057  -0.00031  -1.83939
   D112      -1.79033   0.00000  -0.00082   0.00050  -0.00032  -1.79065
   D113       2.39677   0.00000  -0.00091   0.00056  -0.00035   2.39641
   D114       0.31471   0.00000  -0.00093   0.00056  -0.00036   0.31434
   D115       0.21417   0.00001   0.00075  -0.00044   0.00031   0.21448
   D116      -1.84199   0.00001   0.00087  -0.00051   0.00035  -1.84163
   D117       2.31639   0.00000   0.00082  -0.00047   0.00035   2.31674
   D118       2.31433   0.00000   0.00084  -0.00050   0.00034   2.31466
   D119       0.25817   0.00000   0.00095  -0.00057   0.00038   0.25855
   D120      -1.86664   0.00000   0.00091  -0.00052   0.00038  -1.86625
   D121      -1.87782   0.00000   0.00083  -0.00049   0.00035  -1.87748
   D122       2.34921   0.00000   0.00095  -0.00055   0.00039   2.34960
   D123       0.22440   0.00000   0.00090  -0.00051   0.00039   0.22479
   D124       1.97781  -0.00003   0.00016  -0.00055  -0.00039   1.97742
   D125      -0.32182  -0.00003   0.00060  -0.00036   0.00025  -0.32158
   D126      -1.48970   0.00003   0.00028  -0.00025   0.00004  -1.48966
   D127       2.49386   0.00003   0.00073  -0.00005   0.00067   2.49453
   D128       0.32076   0.00000   0.00051  -0.00029   0.00022   0.32098
   D129      -1.97887   0.00000   0.00095  -0.00009   0.00086  -1.97801
   D130      -2.39669   0.00000   0.00038  -0.00027   0.00010  -2.39659
   D131      -0.55612   0.00000   0.00587   0.00401   0.00988  -0.54624
   D132      -2.83576  -0.00001   0.00611   0.00372   0.00983  -2.82592
         Item               Value     Threshold  Converged?
 Maximum Force            0.000156     0.000450     YES
 RMS     Force            0.000020     0.000300     YES
 Maximum Displacement     0.014589     0.001800     NO 
 RMS     Displacement     0.002832     0.001200     NO 
 Predicted change in Energy=-6.563636D-07
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 16:29:51 2022, MaxMem=  1073741824 cpu:         3.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.168077   -1.191180   -0.404197
      2          6           0        3.584781   -0.789861   -0.096112
      3          6           0        4.356126   -0.246102   -1.332787
      4          6           0        4.780356    1.173490   -0.938989
      5          6           0        4.814950    1.147600    0.575303
      6          7           0        3.617037    0.310116    0.907168
      7          8           0        1.965770   -2.288464   -1.068470
      8          8           0        1.227541   -0.494240   -0.070017
      9          1           0        5.744783    1.438557   -1.354104
     10          1           0        4.051597    1.901284   -1.281583
     11          1           0        5.213538   -0.882156   -1.512491
     12          1           0        3.743057   -0.251572   -2.226196
     13          1           0        4.707691    2.111019    1.054283
     14          1           0        5.690769    0.641188    0.961963
     15          1           0        4.099582   -1.641986    0.332576
     16          1           0        2.758133   -2.795721   -1.266384
     17          6           0       -2.106026    1.834859    0.598132
     18          6           0       -3.085948    0.964522   -0.130114
     19          8           0       -0.979005    1.440557    0.836844
     20          8           0       -2.541947    3.028859    0.889439
     21          1           0       -1.852193    3.555949    1.307196
     22          7           0       -2.731778   -0.448480    0.089123
     23          6           0       -3.828310   -1.175569   -0.595342
     24          1           0       -2.839538   -0.640828    1.079534
     25          6           0       -5.091631   -0.324729   -0.341900
     26          1           0       -3.888897   -2.182712   -0.205029
     27          1           0       -3.591774   -1.227935   -1.651746
     28          6           0       -4.578673    1.040379    0.171567
     29          1           0       -5.736098   -0.793308    0.393143
     30          1           0       -5.662119   -0.215523   -1.257251
     31          1           0       -4.742384    1.144414    1.239998
     32          1           0       -5.047086    1.881665   -0.323843
     33          1           0       -2.917446    1.176851   -1.185416
     34         29           0       -0.759967   -0.773994   -0.110309
     35         17           0       -0.713557   -2.427968    1.421848
     36          8           0       -0.762810    0.075851   -1.975197
     37          8           0        1.737409    2.330101    0.946260
     38          1           0       -0.989191   -0.474525   -2.727030
     39          1           0       -0.005616    0.603613   -2.234200
     40          1           0        1.906515    3.033709    1.570453
     41          1           0        0.796474    2.133873    0.995820
     42          1           0        2.775721    0.918542    0.862708
     43          1           0        3.657056   -0.051037    1.853753
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504335   0.000000
     3  C    2.557930   1.555638   0.000000
     4  C    3.563940   2.448385   1.533066   0.000000
     5  C    3.665412   2.391206   2.407017   1.514908   0.000000
     6  N    2.464357   1.489148   2.423433   2.346704   1.498836
     7  O    1.298544   2.410910   3.155139   4.463606   4.756716
     8  O    1.217378   2.375848   3.382928   4.019817   3.997697
     9  H    4.539897   3.348731   2.183323   1.082913   2.161448
    10  H    3.725693   2.977502   2.169475   1.085423   2.144475
    11  H    3.255556   2.160439   1.082596   2.177667   2.938991
    12  H    2.585170   2.202740   1.083542   2.182589   3.309839
    13  H    4.413765   3.316540   3.373087   2.203945   1.081251
    14  H    4.199205   2.757283   2.799006   2.173894   1.083059
    15  H    2.115838   1.083933   2.188091   3.163422   2.890062
    16  H    1.914702   2.465028   3.009743   4.466678   4.813740
    17  C    5.331935   6.305269   7.058204   7.086777   6.955053
    18  C    5.685679   6.897655   7.635213   7.910542   7.934439
    19  O    4.286065   5.164622   6.001311   6.032839   5.807249
    20  O    6.454963   7.286339   7.952802   7.771850   7.600115
    21  H    6.451874   7.100425   7.743922   7.396767   7.126473
    22  N    4.980316   6.328489   7.231954   7.753706   7.728967
    23  C    5.999453   7.439888   8.269989   8.930023   9.026266
    24  H    5.251719   6.532705   7.599518   8.088818   7.876796
    25  C    7.311496   8.692347   9.499902  10.002865  10.057304
    26  H    6.140826   7.603142   8.544161   9.325167   9.351837
    27  H    5.893524   7.356280   8.014665   8.738846   9.015316
    28  C    7.129516   8.370389   9.151433   9.425628   9.402906
    29  H    7.954246   9.333712  10.253353  10.781404  10.729628
    30  H    7.936724   9.337199  10.018576  10.539257  10.723122
    31  H    7.477490   8.652647   9.556968   9.768900   9.580421
    32  H    7.842667   9.038698   9.693594   9.872109   9.930110
    33  H    5.663958   6.879934   7.412918   7.701746   7.930380
    34  Cu   2.972180   4.344800   5.286542   5.930816   5.936521
    35  Cl   3.628760   4.843894   6.168487   6.980482   6.638201
    36  O    3.558582   4.814766   5.169124   5.745018   6.226163
    37  O    3.795870   3.772729   4.323025   3.761839   3.317706
    38  H    3.984657   5.286056   5.528879   6.261048   6.872027
    39  H    3.360824   4.405014   4.534242   4.990778   5.605987
    40  H    4.670904   4.495965   5.018620   4.244605   3.606484
    41  H    3.859705   4.185116   4.874198   4.531792   4.159053
    42  H    2.534799   2.119565   2.945211   2.707336   2.072082
    43  H    2.935187   2.086398   3.268147   3.249720   2.100449
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.658202   0.000000
     8  O    2.703991   2.182001   0.000000
     9  H    3.303639   5.315375   5.078391   0.000000
    10  H    2.740673   4.685091   3.896372   1.756774   0.000000
    11  H    3.134498   3.566910   4.256686   2.386005   3.025056
    12  H    3.185803   2.940749   3.322019   2.761157   2.371134
    13  H    2.110550   5.601754   4.490308   2.707045   2.435306
    14  H    2.100708   5.155689   4.719595   2.450078   3.050938
    15  H    2.091342   2.633251   3.118977   3.878315   3.893915
    16  H    3.886936   0.961415   3.011780   5.182363   4.871872
    17  C    5.930750   6.029832   4.121140   8.099598   6.438483
    18  C    6.814265   6.081306   4.553876   8.927747   7.290264
    19  O    4.733545   5.119328   3.071593   7.071746   5.477861
    20  O    6.732381   7.240638   5.248030   8.731119   7.032751
    21  H    6.372435   7.374130   5.271197   8.323456   6.655407
    22  N    6.446093   5.176149   3.962780   8.803175   7.308515
    23  C    7.739379   5.918932   5.128529   9.952562   8.487101
    24  H    6.528504   5.515398   4.228958   9.161714   7.715241
    25  C    8.820663   7.361458   6.327289  11.025498   9.457101
    26  H    7.986878   5.918939   5.389537  10.355760   8.993856
    27  H    7.802602   5.687815   5.125035   9.714427   8.267416
    28  C    8.260996   7.446383   6.010453  10.443178   8.793996
    29  H    9.432014   7.980638   6.985430  11.825596  10.289048
    30  H    9.542733   7.906796   6.996759  11.526612   9.941718
    31  H    8.407541   7.881181   6.327823  10.807246   9.179615
    32  H    8.891130   8.192961   6.714187  10.849988   9.148972
    33  H    6.915895   5.988980   4.606254   8.667823   7.007254
    34  Cu   4.622631   3.262106   2.007505   6.982420   5.628512
    35  Cl   5.149373   3.660593   3.119748   8.022847   6.982668
    36  O    5.248425   3.722538   2.813576   6.677686   5.195365
    37  O    2.759504   5.044048   3.044616   4.705908   3.240777
    38  H    5.919493   3.843565   3.460348   7.133808   5.757025
    39  H    4.803951   3.689092   2.722067   5.876972   4.364907
    40  H    3.283868   5.940786   3.949503   5.082307   3.744045
    41  H    3.359989   5.018526   2.868590   5.521899   3.979509
    42  H    1.039217   3.830189   2.294077   3.741658   2.681720
    43  H    1.013932   4.050421   3.130473   4.107048   3.714506
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751949   0.000000
    13  H    3.975338   4.156188   0.000000
    14  H    2.944700   3.841219   1.770697   0.000000
    15  H    2.285282   2.933884   3.869846   2.853225   0.000000
    16  H    3.122709   2.892060   5.767354   5.037682   2.384799
    17  C    8.087825   6.822154   6.834550   7.896026   7.118184
    18  C    8.614095   7.246222   7.966056   8.850307   7.657663
    19  O    7.018687   5.877362   5.730210   6.718670   5.962248
    20  O    9.011817   7.744009   7.309367   8.572271   8.138599
    21  H    8.807495   7.634717   6.721895   8.093905   7.961912
    22  N    8.116728   6.879168   7.926428   8.537477   6.939106
    23  C    9.092979   7.799939   9.294420   9.815226   7.995627
    24  H    8.463383   7.376308   8.033303   8.626907   7.050649
    25  C   10.386410   9.033694  10.193571  10.903816   9.309590
    26  H    9.287369   8.127800   9.691404  10.055162   8.024786
    27  H    8.813199   7.421794   9.346247   9.822968   7.953989
    28  C   10.120256   8.756117   9.389462  10.307546   9.084773
    29  H   11.114578   9.849304  10.860246  11.530595   9.872412
    30  H   10.899058   9.455025  10.876072  11.599437   9.992655
    31  H   10.526327   9.271784   9.501196  10.448982   9.314924
    32  H   10.692614   9.243174   9.854314  10.885477   9.823876
    33  H    8.394008   6.891002   8.001976   8.888168   7.712900
    34  Cu   6.136821   5.002711   6.290855   6.690628   4.956286
    35  Cl   6.791931   6.156811   7.080073   7.116642   4.997057
    36  O    6.070305   4.524714   6.576172   7.113030   5.649747
    37  O    5.333622   4.555451   2.980308   4.299037   4.661968
    38  H    6.333649   4.763897   7.310118   7.712027   6.051427
    39  H    5.474298   3.844991   5.941520   6.531897   5.337013
    40  H    5.981216   5.346073   2.994056   4.518295   5.310744
    41  H    5.907496   4.975347   3.911720   5.116969   5.060388
    42  H    3.850589   3.441835   2.278423   2.929894   2.930862
    43  H    3.800658   4.085780   2.533274   2.326038   2.245201
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.969844   0.000000
    18  C    7.041577   1.499358   0.000000
    19  O    6.027920   1.217634   2.366606   0.000000
    20  O    8.164812   1.304041   2.365780   2.228958   0.000000
    21  H    8.259669   1.878658   3.209908   2.336359   0.963382
    22  N    6.122586   2.421629   1.473117   2.683237   3.573293
    23  C    6.815894   3.667876   2.312472   4.124780   4.640746
    24  H    6.440560   2.626559   2.025121   2.802257   3.686638
    25  C    8.281259   3.802804   2.393697   4.628106   4.389036
    26  H    6.759087   4.468173   3.248911   4.762463   5.492960
    27  H    6.551929   4.080454   2.716264   4.487816   5.067549
    28  C    8.403099   2.631946   1.524793   3.682437   2.935583
    29  H    8.883447   4.486279   3.222896   5.274178   5.005783
    30  H    8.806710   4.504699   3.049525   5.390677   4.986960
    31  H    8.835404   2.799837   2.157163   3.796479   2.918209
    32  H    9.148102   3.082542   2.173649   4.253358   3.010620
    33  H    6.928209   2.066983   1.089559   2.813651   2.806413
    34  Cu   4.219113   3.019913   2.903966   2.418536   4.317018
    35  Cl   4.406185   4.559514   4.421064   3.921502   5.779569
    36  O    4.598410   3.394165   3.096940   3.133168   4.482379
    37  O    5.675537   3.890817   5.127198   2.860449   4.336402
    38  H    4.643691   4.199676   3.634724   4.045843   5.269118
    39  H    4.486697   3.734942   3.747782   3.328555   4.698075
    40  H    6.538742   4.299202   5.665523   3.376765   4.500291
    41  H    5.767718   2.944838   4.208124   1.912665   3.457943
    42  H    4.281249   4.974041   5.945332   3.790928   5.721166
    43  H    4.251660   6.192439   7.101774   4.975140   6.988798
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277011   0.000000
    23  C    5.469182   1.483083   0.000000
    24  H    4.317363   1.014654   2.017133   0.000000
    25  C    5.317249   2.402083   1.544066   2.681849   0.000000
    26  H    6.274330   2.105472   1.081828   2.264655   2.217522
    27  H    5.887871   2.092312   1.083827   2.893172   2.186561
    28  C    3.879618   2.373714   2.462035   2.583689   1.546057
    29  H    5.902224   3.039288   2.182402   2.980678   1.084063
    30  H    5.942721   3.233248   2.173170   3.688958   1.084090
    31  H    3.764733   2.811470   3.096180   2.614128   2.186951
    32  H    3.958643   3.310706   3.302395   3.633966   2.206918
    33  H    3.606659   2.073794   2.590703   2.905172   2.773688
    34  Cu   4.685156   2.008425   3.132291   2.399599   4.361053
    35  Cl   6.092364   3.125339   3.916535   2.798364   5.167393
    36  O    4.906317   2.900547   3.587108   3.762687   4.644009
    37  O    3.810279   5.331869   6.755997   5.458262   7.439305
    38  H    5.767537   3.311798   3.618861   4.235725   4.747768
    39  H    4.966651   3.733187   4.523752   4.534377   5.505467
    40  H    3.803936   5.986128   7.436189   6.022312   7.994388
    41  H    3.022366   4.465334   5.905323   4.574556   6.519509
    42  H    5.345192   5.727104   7.079861   5.831791   8.055559
    43  H    6.607640   6.639960   7.955712   6.569094   9.024152
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758657   0.000000
    28  C    3.317519   3.073058   0.000000
    29  H    2.387552   2.994761   2.179710   0.000000
    30  H    2.849794   2.338147   2.189216   1.750174   0.000000
    31  H    3.726435   3.913327   1.085895   2.336535   2.988577
    32  H    4.227846   3.681151   1.082869   2.853820   2.376492
    33  H    3.632016   2.540704   2.149350   3.783936   3.078490
    34  Cu   3.432734   3.255952   4.237206   5.001571   5.065418
    35  Cl   3.576264   4.378493   5.341512   5.381103   6.046549
    36  O    4.243469   3.131696   4.483271   5.576564   4.960200
    37  O    7.303853   6.914438   6.492798   8.118801   8.129495
    38  H    4.205554   2.915013   4.856046   5.689484   4.905466
    39  H    5.192400   4.068704   5.185685   6.456991   5.798400
    40  H    7.996886   7.666509   6.927331   8.627957   8.708481
    41  H    6.482874   6.129281   5.546830   7.183739   7.232525
    42  H    7.427986   7.174597   7.387802   8.694940   8.773681
    43  H    8.107036   8.137515   8.476330   9.534972   9.826110
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755557   0.000000
    33  H    3.035471   2.403007   0.000000
    34  Cu   4.622042   5.047526   3.101027   0.000000
    35  Cl   5.387618   6.356088   4.964843   2.255058   0.000000
    36  O    5.226501   4.933859   2.545272   2.049403   4.220362
    37  O    6.593926   6.916910   5.248019   4.121727   5.373326
    38  H    5.696028   5.271950   2.970149   2.643757   4.594029
    39  H    5.899109   5.540695   3.147586   2.641545   4.801911
    40  H    6.920007   7.298502   5.857758   4.943045   6.059436
    41  H    5.631838   5.996025   4.412129   3.478753   4.824115
    42  H    7.530954   7.970685   6.055880   4.038877   4.866911
    43  H    8.506256   9.178200   7.346314   4.887770   4.993856
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.457314   0.000000
    38  H    0.958862   5.365943   0.000000
    39  H    0.958622   4.016743   1.540352   0.000000
    40  H    5.333466   0.955656   6.257890   4.902754   0.000000
    41  H    3.936212   0.962455   4.883846   3.663069   1.540162
    42  H    4.613570   1.754300   5.385296   4.174429   2.393815
    43  H    5.849118   3.190361   6.538389   5.527667   3.558133
                   41         42         43
    41  H    0.000000
    42  H    2.326406   0.000000
    43  H    3.700380   1.642866   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.68D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237273   -1.171761    0.162870
      2          6           0       -3.639220   -0.706543   -0.121981
      3          6           0       -4.447361   -0.357524    1.160635
      4          6           0       -4.845799    1.112619    0.986804
      5          6           0       -4.829246    1.330460   -0.512268
      6          7           0       -3.627999    0.540469   -0.935857
      7          8           0       -2.067029   -2.364101    0.648216
      8          8           0       -1.280001   -0.443397   -0.024547
      9          1           0       -5.821438    1.321057    1.407973
     10          1           0       -4.122859    1.765818    1.465168
     11          1           0       -5.315799   -1.002175    1.208124
     12          1           0       -3.865009   -0.514769    2.060748
     13          1           0       -4.697545    2.356650   -0.826419
     14          1           0       -5.695763    0.904869   -1.003225
     15          1           0       -4.146480   -1.471619   -0.698399
     16          1           0       -2.869970   -2.885461    0.736466
     17          6           0        2.094165    1.916102   -0.202192
     18          6           0        3.041326    0.926665    0.407707
     19          8           0        0.972546    1.580922   -0.537238
     20          8           0        2.549942    3.135186   -0.283589
     21          1           0        1.879298    3.732012   -0.633077
     22          7           0        2.682684   -0.427802   -0.047122
     23          6           0        3.749098   -1.270461    0.546362
     24          1           0        2.822311   -0.460265   -1.051598
     25          6           0        5.027539   -0.407647    0.473694
     26          1           0        3.814241   -2.202694    0.001340
     27          1           0        3.476436   -1.488312    1.572460
     28          6           0        4.544018    1.029154    0.170206
     29          1           0        5.692516   -0.761169   -0.306063
     30          1           0        5.567577   -0.454639    1.412523
     31          1           0        4.744751    1.300944   -0.861785
     32          1           0        5.002565    1.773474    0.809211
     33          1           0        2.838965    0.969285    1.477460
     34         29           0        0.702524   -0.753622    0.033998
     35         17           0        0.693905   -2.139589   -1.744852
     36          8           0        0.649421   -0.214057    2.010384
     37          8           0       -1.730864    2.514211   -0.589317
     38          1           0        0.845448   -0.881006    2.670814
     39          1           0       -0.111564    0.275808    2.326441
     40          1           0       -1.872664    3.311120   -1.097358
     41          1           0       -0.790508    2.315400   -0.639562
     42          1           0       -2.783485    1.122117   -0.767174
     43          1           0       -3.638994    0.336430   -1.928986
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4616514      0.1607084      0.1375425
 Leave Link  202 at Fri Jul  8 16:29:51 2022, MaxMem=  1073741824 cpu:         0.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2531.6866693119 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3076
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.35D-10
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     193
 GePol: Fraction of low-weight points (<1% of avg)   =       6.27%
 GePol: Cavity surface area                          =    403.178 Ang**2
 GePol: Cavity volume                                =    432.613 Ang**3
 Leave Link  301 at Fri Jul  8 16:29:52 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.48D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.19D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 16:29:53 2022, MaxMem=  1073741824 cpu:        13.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 16:29:53 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000312    0.000058    0.000037 Ang=  -0.04 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Fri Jul  8 16:29:55 2022, MaxMem=  1073741824 cpu:        20.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28385328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.00D-15 for   3033.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.15D-15 for   2498    458.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for    571.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.76D-12 for   2160   2111.
 E= -3055.57372587080    
 DIIS: error= 1.92D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57372587080     IErMin= 1 ErrMin= 1.92D-04
 ErrMax= 1.92D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-04 BMatP= 1.32D-04
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.92D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.479 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=8.98D-05 MaxDP=1.35D-02              OVMax= 7.51D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  8.92D-05    CP:  1.00D+00
 E= -3055.57375315756     Delta-E=       -0.000027286759 Rises=F Damp=F
 DIIS: error= 1.63D-05 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57375315756     IErMin= 2 ErrMin= 1.63D-05
 ErrMax= 1.63D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 1.32D-04
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.663D-01 0.107D+01
 Coeff:     -0.663D-01 0.107D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.66D-05 MaxDP=3.44D-03 DE=-2.73D-05 OVMax= 1.96D-04

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  1.22D-05    CP:  1.00D+00  1.09D+00
 E= -3055.57375419071     Delta-E=       -0.000001033151 Rises=F Damp=F
 DIIS: error= 5.46D-06 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57375419071     IErMin= 3 ErrMin= 5.46D-06
 ErrMax= 5.46D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-07 BMatP= 1.96D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.196D-01 0.172D+00 0.847D+00
 Coeff:     -0.196D-01 0.172D+00 0.847D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.49D-05 MaxDP=2.52D-03 DE=-1.03D-06 OVMax= 7.15D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.05D-06    CP:  1.00D+00  1.10D+00  4.92D-01
 E= -3055.57375423185     Delta-E=       -0.000000041136 Rises=F Damp=F
 DIIS: error= 5.58D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57375423185     IErMin= 3 ErrMin= 5.46D-06
 ErrMax= 5.58D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-07 BMatP= 2.88D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.155D-03-0.876D-01 0.516D+00 0.572D+00
 Coeff:     -0.155D-03-0.876D-01 0.516D+00 0.572D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.71D-06 MaxDP=1.70D-03 DE=-4.11D-08 OVMax= 4.58D-05

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.32D-06    CP:  1.00D+00  1.10D+00  9.22D-01  4.57D-01
 E= -3055.57375427098     Delta-E=       -0.000000039138 Rises=F Damp=F
 DIIS: error= 1.34D-06 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57375427098     IErMin= 5 ErrMin= 1.34D-06
 ErrMax= 1.34D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-08 BMatP= 2.59D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-02-0.536D-01 0.207D+00 0.278D+00 0.568D+00
 Coeff:      0.103D-02-0.536D-01 0.207D+00 0.278D+00 0.568D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.34D-06 MaxDP=4.21D-04 DE=-3.91D-08 OVMax= 1.05D-05

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  3.59D-07    CP:  1.00D+00  1.10D+00  8.46D-01  5.95D-01  7.61D-01
 E= -3055.57375427317     Delta-E=       -0.000000002186 Rises=F Damp=F
 DIIS: error= 9.27D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57375427317     IErMin= 6 ErrMin= 9.27D-07
 ErrMax= 9.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 1.15D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.348D-03-0.264D-02-0.205D-01-0.707D-02 0.179D+00 0.851D+00
 Coeff:      0.348D-03-0.264D-02-0.205D-01-0.707D-02 0.179D+00 0.851D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=6.10D-07 MaxDP=1.14D-04 DE=-2.19D-09 OVMax= 1.23D-05

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.03D-07    CP:  1.00D+00  1.10D+00  8.68D-01  5.64D-01  9.43D-01
                    CP:  1.26D+00
 E= -3055.57375427410     Delta-E=       -0.000000000932 Rises=F Damp=F
 DIIS: error= 8.35D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57375427410     IErMin= 7 ErrMin= 8.35D-07
 ErrMax= 8.35D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-10 BMatP= 1.27D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.610D-04 0.101D-01-0.520D-01-0.608D-01-0.458D-01 0.377D+00
 Coeff-Com:  0.772D+00
 Coeff:     -0.610D-04 0.101D-01-0.520D-01-0.608D-01-0.458D-01 0.377D+00
 Coeff:      0.772D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.90D-07 MaxDP=1.45D-04 DE=-9.32D-10 OVMax= 1.17D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-07    CP:  1.00D+00  1.10D+00  8.57D-01  5.77D-01  1.00D+00
                    CP:  1.59D+00  1.48D+00
 E= -3055.57375427460     Delta-E=       -0.000000000499 Rises=F Damp=F
 DIIS: error= 7.52D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57375427460     IErMin= 8 ErrMin= 7.52D-07
 ErrMax= 7.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-10 BMatP= 5.30D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.120D-03 0.458D-02-0.136D-01-0.199D-01-0.664D-01-0.860D-01
 Coeff-Com:  0.274D+00 0.908D+00
 Coeff:     -0.120D-03 0.458D-02-0.136D-01-0.199D-01-0.664D-01-0.860D-01
 Coeff:      0.274D+00 0.908D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.25D-07 MaxDP=1.42D-04 DE=-4.99D-10 OVMax= 1.24D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  8.00D-08    CP:  1.00D+00  1.10D+00  8.51D-01  5.80D-01  1.06D+00
                    CP:  1.80D+00  2.08D+00  2.21D+00
 E= -3055.57375427513     Delta-E=       -0.000000000531 Rises=F Damp=F
 DIIS: error= 6.52D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57375427513     IErMin= 9 ErrMin= 6.52D-07
 ErrMax= 6.52D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-10 BMatP= 2.66D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.632D-04-0.878D-02 0.437D-01 0.522D-01 0.444D-01-0.299D+00
 Coeff-Com: -0.680D+00-0.908D-01 0.194D+01
 Coeff:      0.632D-04-0.878D-02 0.437D-01 0.522D-01 0.444D-01-0.299D+00
 Coeff:     -0.680D+00-0.908D-01 0.194D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.00D-06 MaxDP=3.42D-04 DE=-5.31D-10 OVMax= 2.78D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  3.37D-07    CP:  1.00D+00  1.10D+00  8.35D-01  5.89D-01  1.15D+00
                    CP:  2.25D+00  3.00D+00  3.00D+00  2.77D+00
 E= -3055.57375427596     Delta-E=       -0.000000000832 Rises=F Damp=F
 DIIS: error= 4.46D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57375427596     IErMin=10 ErrMin= 4.46D-07
 ErrMax= 4.46D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-11 BMatP= 1.80D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.138D-03-0.817D-02 0.316D-01 0.413D-01 0.797D-01-0.564D-01
 Coeff-Com: -0.556D+00-0.859D+00 0.857D+00 0.147D+01
 Coeff:      0.138D-03-0.817D-02 0.316D-01 0.413D-01 0.797D-01-0.564D-01
 Coeff:     -0.556D+00-0.859D+00 0.857D+00 0.147D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.25D-06 MaxDP=4.30D-04 DE=-8.32D-10 OVMax= 3.42D-05

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.81D-07    CP:  1.00D+00  1.09D+00  8.15D-01  6.00D-01  1.25D+00
                    CP:  2.76D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
 E= -3055.57375427642     Delta-E=       -0.000000000455 Rises=F Damp=F
 DIIS: error= 1.91D-07 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -3055.57375427642     IErMin=11 ErrMin= 1.91D-07
 ErrMax= 1.91D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 9.61D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.101D-04 0.208D-02-0.133D-01-0.146D-01-0.883D-03 0.140D+00
 Coeff-Com:  0.192D+00-0.195D+00-0.788D+00 0.441D+00 0.124D+01
 Coeff:      0.101D-04 0.208D-02-0.133D-01-0.146D-01-0.883D-03 0.140D+00
 Coeff:      0.192D+00-0.195D+00-0.788D+00 0.441D+00 0.124D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.30D-07 MaxDP=2.86D-04 DE=-4.55D-10 OVMax= 2.14D-05

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  4.37D-07    CP:  1.00D+00  1.09D+00  8.02D-01  6.09D-01  1.32D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  1.92D+00
 E= -3055.57375427670     Delta-E=       -0.000000000277 Rises=F Damp=F
 DIIS: error= 3.03D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57375427670     IErMin=12 ErrMin= 3.03D-08
 ErrMax= 3.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-12 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.991D-05 0.162D-02-0.821D-02-0.976D-02-0.823D-02 0.586D-01
 Coeff-Com:  0.130D+00 0.105D-01-0.394D+00 0.276D-01 0.483D+00 0.708D+00
 Coeff:     -0.991D-05 0.162D-02-0.821D-02-0.976D-02-0.823D-02 0.586D-01
 Coeff:      0.130D+00 0.105D-01-0.394D+00 0.276D-01 0.483D+00 0.708D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=9.38D-08 MaxDP=3.25D-05 DE=-2.77D-10 OVMax= 2.20D-06

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.31D-08    CP:  1.00D+00  1.09D+00  8.01D-01  6.11D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.03D+00  1.12D+00
 E= -3055.57375427667     Delta-E=        0.000000000031 Rises=F Damp=F
 DIIS: error= 2.49D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=12 EnMin= -3055.57375427670     IErMin=13 ErrMin= 2.49D-08
 ErrMax= 2.49D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 3.09D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.569D-05 0.290D-03-0.942D-03-0.139D-02-0.312D-02-0.166D-02
 Coeff-Com:  0.194D-01 0.396D-01-0.215D-01-0.669D-01-0.205D-01 0.289D+00
 Coeff-Com:  0.768D+00
 Coeff:     -0.569D-05 0.290D-03-0.942D-03-0.139D-02-0.312D-02-0.166D-02
 Coeff:      0.194D-01 0.396D-01-0.215D-01-0.669D-01-0.205D-01 0.289D+00
 Coeff:      0.768D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.62D-08 MaxDP=9.07D-06 DE= 3.09D-11 OVMax= 5.78D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  4.48D-09    CP:  1.00D+00  1.09D+00  8.00D-01  6.11D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.05D+00  1.15D+00  1.34D+00
 E= -3055.57375427661     Delta-E=        0.000000000058 Rises=F Damp=F
 DIIS: error= 2.52D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=12 EnMin= -3055.57375427670     IErMin=13 ErrMin= 2.49D-08
 ErrMax= 2.52D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-13 BMatP= 9.49D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-05-0.343D-03 0.184D-02 0.210D-02 0.143D-02-0.151D-01
 Coeff-Com: -0.279D-01 0.663D-02 0.919D-01-0.216D-01-0.122D+00-0.114D+00
 Coeff-Com:  0.159D+00 0.104D+01
 Coeff:      0.127D-05-0.343D-03 0.184D-02 0.210D-02 0.143D-02-0.151D-01
 Coeff:     -0.279D-01 0.663D-02 0.919D-01-0.216D-01-0.122D+00-0.114D+00
 Coeff:      0.159D+00 0.104D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.50D-08 MaxDP=5.00D-06 DE= 5.82D-11 OVMax= 5.13D-07

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.78D-09    CP:  1.00D+00  1.09D+00  8.00D-01  6.11D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.07D+00  1.16D+00  1.58D+00  1.68D+00
 E= -3055.57375427653     Delta-E=        0.000000000079 Rises=F Damp=F
 DIIS: error= 2.15D-08 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=12 EnMin= -3055.57375427670     IErMin=15 ErrMin= 2.15D-08
 ErrMax= 2.15D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-13 BMatP= 4.88D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.519D-05-0.332D-03 0.125D-02 0.166D-02 0.320D-02-0.234D-02
 Coeff-Com: -0.234D-01-0.329D-01 0.416D-01 0.517D-01-0.127D-01-0.271D+00
 Coeff-Com: -0.611D+00 0.231D+00 0.162D+01
 Coeff:      0.519D-05-0.332D-03 0.125D-02 0.166D-02 0.320D-02-0.234D-02
 Coeff:     -0.234D-01-0.329D-01 0.416D-01 0.517D-01-0.127D-01-0.271D+00
 Coeff:     -0.611D+00 0.231D+00 0.162D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.65D-08 MaxDP=8.39D-06 DE= 7.91D-11 OVMax= 9.24D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  3.01D-09    CP:  1.00D+00  1.09D+00  8.00D-01  6.12D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.09D+00  1.19D+00  2.00D+00  2.89D+00  2.71D+00
 E= -3055.57375427658     Delta-E=       -0.000000000050 Rises=F Damp=F
 DIIS: error= 1.56D-08 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=12 EnMin= -3055.57375427670     IErMin=16 ErrMin= 1.56D-08
 ErrMax= 1.56D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-13 BMatP= 3.56D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.102D-05 0.425D-03-0.234D-02-0.268D-02-0.120D-02 0.204D-01
 Coeff-Com:  0.352D-01-0.158D-01-0.120D+00 0.392D-01 0.168D+00 0.112D+00
 Coeff-Com: -0.324D+00-0.136D+01 0.277D+00 0.218D+01
 Coeff:     -0.102D-05 0.425D-03-0.234D-02-0.268D-02-0.120D-02 0.204D-01
 Coeff:      0.352D-01-0.158D-01-0.120D+00 0.392D-01 0.168D+00 0.112D+00
 Coeff:     -0.324D+00-0.136D+01 0.277D+00 0.218D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.24D-08 MaxDP=1.32D-05 DE=-5.00D-11 OVMax= 1.73D-06

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.28D-08    CP:  1.00D+00  1.09D+00  7.99D-01  6.12D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.12D+00  1.22D+00  2.74D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -3055.57375427672     Delta-E=       -0.000000000137 Rises=F Damp=F
 DIIS: error= 3.55D-09 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -3055.57375427672     IErMin=17 ErrMin= 3.55D-09
 ErrMax= 3.55D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-14 BMatP= 1.86D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.151D-05 0.242D-03-0.121D-02-0.142D-02-0.120D-02 0.873D-02
 Coeff-Com:  0.190D-01 0.734D-03-0.575D-01 0.532D-02 0.703D-01 0.100D+00
 Coeff-Com: -0.283D-02-0.578D+00-0.238D+00 0.857D+00 0.819D+00
 Coeff:     -0.151D-05 0.242D-03-0.121D-02-0.142D-02-0.120D-02 0.873D-02
 Coeff:      0.190D-01 0.734D-03-0.575D-01 0.532D-02 0.703D-01 0.100D+00
 Coeff:     -0.283D-02-0.578D+00-0.238D+00 0.857D+00 0.819D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.10D-08 MaxDP=3.34D-06 DE=-1.37D-10 OVMax= 4.16D-07

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  2.38D-09    CP:  1.00D+00  1.09D+00  7.99D-01  6.13D-01  1.33D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                    CP:  2.13D+00  1.23D+00  2.87D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.22D+00
 E= -3055.57375427654     Delta-E=        0.000000000176 Rises=F Damp=F
 DIIS: error= 1.37D-09 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=17 EnMin= -3055.57375427672     IErMin=18 ErrMin= 1.37D-09
 ErrMax= 1.37D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-15 BMatP= 2.89D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 18 BigCof=    0.00 CofMax=   10.00 Det=-5.01D-15
 Inversion failed.  Reducing to 17 matrices.
 Large coefficients: NSaved= 17 BigCof=    0.00 CofMax=   10.00 Det=-5.10D-15
 Inversion failed.  Reducing to 16 matrices.
 Coeff-Com:  0.314D-04 0.366D-04-0.207D-03-0.952D-03-0.520D-03 0.329D-02
 Coeff-Com:  0.420D-02-0.526D-02-0.969D-02 0.540D-02 0.536D-01 0.104D+00
 Coeff-Com: -0.990D-01-0.192D+00 0.173D+00 0.964D+00
 Coeff:      0.314D-04 0.366D-04-0.207D-03-0.952D-03-0.520D-03 0.329D-02
 Coeff:      0.420D-02-0.526D-02-0.969D-02 0.540D-02 0.536D-01 0.104D+00
 Coeff:     -0.990D-01-0.192D+00 0.173D+00 0.964D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.44D-09 MaxDP=5.42D-07 DE= 1.76D-10 OVMax= 9.60D-08

 Error on total polarization charges =  0.01384
 SCF Done:  E(UBHandHLYP) =  -3055.57375428     A.U. after   18 cycles
            NFock= 18  Conv=0.24D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044810289648D+03 PE=-1.226239771704D+04 EE= 3.630327003804D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 16:36:03 2022, MaxMem=  1073741824 cpu:      5792.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11381666D+03


 **** Warning!!: The largest beta MO coefficient is  0.11817297D+03

 Leave Link  801 at Fri Jul  8 16:36:03 2022, MaxMem=  1073741824 cpu:         0.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 16:36:04 2022, MaxMem=  1073741824 cpu:        17.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 16:36:05 2022, MaxMem=  1073741824 cpu:         1.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 16:48:06 2022, MaxMem=  1073741824 cpu:     11510.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.17D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 3.47D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.95D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.11D-03 5.61D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.97D-05 5.97D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.42D-07 5.77D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.77D-09 3.67D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.64D-11 3.88D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.17D-13 2.75D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.10D-14 5.56D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 5.39D-15 6.94D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 1.24D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 17:50:58 2022, MaxMem=  1073741824 cpu:     60260.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul  8 17:51:16 2022, MaxMem=  1073741824 cpu:       291.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 17:51:16 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 17:59:35 2022, MaxMem=  1073741824 cpu:      7970.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.34940282D+00 2.24510692D+00 2.46194584D+00
 Polarizability= 2.37447304D+02 4.46401293D+00 2.23214570D+02
                 2.81656293D+00 1.30931003D+00 1.94421288D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000001685   -0.000005596    0.000004918
      2        6           0.000007030    0.000009681   -0.000001332
      3        6          -0.000005099   -0.000004709   -0.000003915
      4        6          -0.000008174   -0.000002232   -0.000015949
      5        6           0.000007077   -0.000001059   -0.000013395
      6        7          -0.000004295    0.000009354   -0.000004927
      7        8          -0.000000445   -0.000005217    0.000008995
      8        8          -0.000000999    0.000000226    0.000001873
      9        1          -0.000002218   -0.000004866   -0.000012439
     10        1           0.000004963   -0.000000983   -0.000011813
     11        1          -0.000001590   -0.000004366   -0.000002039
     12        1          -0.000001958   -0.000008384   -0.000002346
     13        1           0.000001400    0.000007657   -0.000018070
     14        1          -0.000000223    0.000001003   -0.000004195
     15        1           0.000003521    0.000003995    0.000007406
     16        1          -0.000001026   -0.000005584    0.000007780
     17        6          -0.000002357    0.000005511   -0.000005416
     18        6          -0.000000111   -0.000001572    0.000002193
     19        8          -0.000002083   -0.000001023   -0.000002117
     20        8           0.000001947    0.000002307   -0.000008707
     21        1           0.000001984    0.000006441   -0.000012267
     22        7           0.000001058    0.000000798    0.000007991
     23        6          -0.000000650   -0.000002589    0.000012545
     24        1           0.000001950    0.000004463    0.000009362
     25        6           0.000000048   -0.000002140    0.000009820
     26        1           0.000000562   -0.000001387    0.000017018
     27        1          -0.000001883   -0.000007470    0.000012079
     28        6           0.000000254    0.000000388    0.000003267
     29        1           0.000001022    0.000001115    0.000013006
     30        1          -0.000001436   -0.000006479    0.000010120
     31        1           0.000001627    0.000005384    0.000002653
     32        1          -0.000000485   -0.000002092   -0.000000075
     33        1          -0.000001140   -0.000005122   -0.000000061
     34       29           0.000000809   -0.000000731    0.000004939
     35       17           0.000002721    0.000006158    0.000012312
     36        8          -0.000004181   -0.000006068    0.000003030
     37        8           0.000010445    0.000001205   -0.000008534
     38        1          -0.000003022   -0.000011686    0.000004952
     39        1          -0.000003174   -0.000009534   -0.000001587
     40        1           0.000003784    0.000006958   -0.000016520
     41        1          -0.000001676    0.000008224   -0.000009042
     42        1          -0.000005867    0.000006720   -0.000000481
     43        1           0.000000205    0.000013305   -0.000001033
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000018070 RMS     0.000006406
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 17:59:35 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000028431 RMS     0.000004400
 Search for a local minimum.
 Step number  17 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .43999D-05 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE= -1.23D-06 DEPred=-6.56D-07 R= 1.88D+00
 TightC=F SS=  1.41D+00  RLast= 2.55D-02 DXNew= 7.1352D-01 7.6522D-02
 Trust test= 1.88D+00 RLast= 2.55D-02 DXMaxT set to 4.24D-01
 ITU=  1  1 -1  1  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---    0.00042   0.00047   0.00074   0.00082   0.00224
     Eigenvalues ---    0.00272   0.00321   0.00389   0.00394   0.00583
     Eigenvalues ---    0.00661   0.00759   0.00819   0.01097   0.01277
     Eigenvalues ---    0.01372   0.01413   0.01582   0.01849   0.01923
     Eigenvalues ---    0.01977   0.02069   0.02215   0.02536   0.02722
     Eigenvalues ---    0.03246   0.03312   0.03770   0.04108   0.04133
     Eigenvalues ---    0.04168   0.04219   0.04229   0.04331   0.04382
     Eigenvalues ---    0.04423   0.04482   0.04569   0.04593   0.04689
     Eigenvalues ---    0.04842   0.05105   0.05157   0.05316   0.05323
     Eigenvalues ---    0.05437   0.05497   0.05819   0.06204   0.06241
     Eigenvalues ---    0.06384   0.06456   0.06690   0.06743   0.06865
     Eigenvalues ---    0.07020   0.07159   0.07278   0.07562   0.08183
     Eigenvalues ---    0.08352   0.09222   0.09626   0.09809   0.10254
     Eigenvalues ---    0.10315   0.10478   0.10603   0.11358   0.12714
     Eigenvalues ---    0.13376   0.14223   0.15703   0.16998   0.17417
     Eigenvalues ---    0.19965   0.21352   0.22222   0.23367   0.23802
     Eigenvalues ---    0.24470   0.25113   0.25430   0.25853   0.26282
     Eigenvalues ---    0.26794   0.28701   0.29130   0.30201   0.30998
     Eigenvalues ---    0.32094   0.32596   0.33928   0.35477   0.35699
     Eigenvalues ---    0.36000   0.36015   0.36101   0.36414   0.36476
     Eigenvalues ---    0.36678   0.36847   0.36929   0.36964   0.37029
     Eigenvalues ---    0.37157   0.37323   0.37656   0.39943   0.45578
     Eigenvalues ---    0.46533   0.46680   0.53173   0.54020   0.54309
     Eigenvalues ---    0.55348   0.55633   0.56515   0.56846   0.57904
     Eigenvalues ---    0.87361   0.89864   1.65685
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14
 RFO step:  Lambda=-7.05308150D-09.
 NNeg= 0 NP= 4 Switch=  2.50D-03 Rises=F DC= -3.87D-06 SmlDif=  1.00D-05
 RMS Error=  0.1510809123D-04 NUsed= 4 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    0.96277    0.00949    0.02611    0.00163
 Iteration  1 RMS(Cart)=  0.00055636 RMS(Int)=  0.00000044
 Iteration  2 RMS(Cart)=  0.00000033 RMS(Int)=  0.00000038
 ITry= 1 IFail=0 DXMaxC= 3.20D-03 DCOld= 1.00D+10 DXMaxT= 4.24D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84278   0.00001   0.00000  -0.00001  -0.00001   2.84277
    R2        2.45389   0.00000   0.00000   0.00000   0.00001   2.45390
    R3        2.30051   0.00000   0.00000   0.00000   0.00000   2.30051
    R4        2.93973   0.00000   0.00000  -0.00002  -0.00002   2.93971
    R5        2.81408   0.00001  -0.00003  -0.00003  -0.00005   2.81403
    R6        2.04834   0.00000   0.00001   0.00000   0.00000   2.04834
    R7        2.89707  -0.00001   0.00003   0.00003   0.00006   2.89713
    R8        2.04581   0.00000   0.00000   0.00000   0.00000   2.04581
    R9        2.04760   0.00000   0.00000   0.00000   0.00000   2.04760
   R10        2.86276   0.00000   0.00002   0.00002   0.00004   2.86280
   R11        2.04641   0.00000   0.00000   0.00000   0.00000   2.04641
   R12        2.05115   0.00000  -0.00001  -0.00001  -0.00002   2.05113
   R13        2.83239   0.00000  -0.00001   0.00000  -0.00001   2.83238
   R14        2.04327   0.00000   0.00000   0.00000   0.00000   2.04327
   R15        2.04669   0.00000   0.00000   0.00000   0.00000   2.04669
   R16        1.96384   0.00000   0.00002   0.00002   0.00004   1.96388
   R17        1.91605   0.00000   0.00000   0.00000   0.00000   1.91606
   R18        1.81681   0.00000   0.00000   0.00000   0.00000   1.81681
   R19        3.79363   0.00000   0.00000  -0.00002  -0.00002   3.79361
   R20        2.83338  -0.00001   0.00000  -0.00001  -0.00001   2.83337
   R21        2.30100   0.00000   0.00000   0.00000   0.00000   2.30099
   R22        2.46428   0.00000   0.00000   0.00000   0.00000   2.46429
   R23        2.78379   0.00000   0.00000   0.00000   0.00000   2.78378
   R24        2.88144   0.00000   0.00000   0.00001   0.00000   2.88145
   R25        2.05897   0.00000   0.00000   0.00000   0.00000   2.05897
   R26        1.82053   0.00000   0.00000   0.00000   0.00000   1.82053
   R27        2.80262   0.00000   0.00000   0.00000   0.00000   2.80262
   R28        1.91742   0.00000   0.00000   0.00000   0.00000   1.91742
   R29        3.79537   0.00000   0.00001   0.00000   0.00000   3.79538
   R30        2.91786   0.00000   0.00000  -0.00001   0.00000   2.91786
   R31        2.04436   0.00000   0.00000   0.00000   0.00000   2.04436
   R32        2.04814   0.00000   0.00000   0.00000   0.00000   2.04814
   R33        2.92163   0.00000   0.00000   0.00000   0.00000   2.92163
   R34        2.04858   0.00000   0.00000   0.00000   0.00000   2.04858
   R35        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
   R36        2.05204   0.00000   0.00000   0.00000   0.00000   2.05204
   R37        2.04633   0.00000   0.00000   0.00000   0.00000   2.04633
   R38        4.26144   0.00000   0.00001  -0.00003  -0.00002   4.26142
   R39        3.87281   0.00000  -0.00004   0.00005   0.00001   3.87282
   R40        1.81199   0.00000   0.00000   0.00000   0.00000   1.81199
   R41        1.81153   0.00000   0.00000   0.00000   0.00000   1.81153
   R42        1.80593   0.00000   0.00000   0.00000   0.00000   1.80593
   R43        1.81878   0.00000   0.00000   0.00000   0.00001   1.81878
   R44        3.31515  -0.00001  -0.00029  -0.00038  -0.00067   3.31447
    A1        2.06793  -0.00001   0.00001   0.00001   0.00002   2.06796
    A2        2.11606   0.00002  -0.00001  -0.00003  -0.00004   2.11602
    A3        2.09881  -0.00001   0.00000   0.00001   0.00001   2.09883
    A4        1.97947  -0.00001   0.00005  -0.00009  -0.00003   1.97944
    A5        1.93417   0.00001   0.00002   0.00003   0.00005   1.93423
    A6        1.89499  -0.00001  -0.00001   0.00007   0.00007   1.89506
    A7        1.84072   0.00000   0.00000   0.00002   0.00002   1.84074
    A8        1.93232   0.00000  -0.00003   0.00000  -0.00003   1.93229
    A9        1.87963   0.00000  -0.00004  -0.00004  -0.00009   1.87954
   A10        1.83038   0.00001   0.00000   0.00003   0.00003   1.83041
   A11        1.89578   0.00000   0.00001   0.00002   0.00003   1.89581
   A12        1.95321   0.00000  -0.00001  -0.00002  -0.00003   1.95318
   A13        1.94713  -0.00001   0.00002   0.00003   0.00005   1.94719
   A14        1.95308   0.00000  -0.00003  -0.00004  -0.00007   1.95300
   A15        1.88418   0.00000   0.00000  -0.00001  -0.00001   1.88417
   A16        1.82065  -0.00001   0.00004   0.00008   0.00012   1.82076
   A17        1.95480   0.00000  -0.00001  -0.00001  -0.00002   1.95478
   A18        1.93266   0.00001   0.00001   0.00000   0.00001   1.93267
   A19        1.94660   0.00000  -0.00002  -0.00003  -0.00005   1.94655
   A20        1.92015   0.00000   0.00000  -0.00001  -0.00002   1.92014
   A21        1.88897   0.00000  -0.00002  -0.00002  -0.00004   1.88893
   A22        1.78506   0.00001   0.00000   0.00005   0.00006   1.78511
   A23        2.01010   0.00000  -0.00001  -0.00007  -0.00008   2.01003
   A24        1.96418   0.00000   0.00002   0.00004   0.00006   1.96424
   A25        1.89705   0.00000   0.00003   0.00000   0.00003   1.89708
   A26        1.88178  -0.00001  -0.00003  -0.00003  -0.00005   1.88172
   A27        1.91632   0.00000  -0.00001   0.00000  -0.00001   1.91631
   A28        1.85550  -0.00001  -0.00008  -0.00006  -0.00014   1.85536
   A29        1.96720   0.00001   0.00002   0.00006   0.00008   1.96728
   A30        1.94629   0.00000   0.00000   0.00001   0.00002   1.94630
   A31        1.88644   0.00000   0.00008   0.00006   0.00013   1.88657
   A32        1.95432   0.00000   0.00000  -0.00004  -0.00004   1.95427
   A33        1.85504   0.00000  -0.00001  -0.00003  -0.00004   1.85500
   A34        2.00727   0.00000   0.00001   0.00001   0.00002   2.00729
   A35        2.31802  -0.00002   0.00008   0.00015   0.00024   2.31826
   A36        2.10851  -0.00001   0.00001   0.00000   0.00001   2.10852
   A37        2.00591   0.00001   0.00000  -0.00001  -0.00001   2.00590
   A38        2.16774   0.00000  -0.00001   0.00000   0.00000   2.16773
   A39        1.90431   0.00000   0.00001  -0.00001   0.00001   1.90432
   A40        2.11162   0.00000  -0.00001   0.00000  -0.00001   2.11161
   A41        1.82993   0.00000   0.00000  -0.00001  -0.00001   1.82992
   A42        1.82724   0.00000  -0.00001   0.00003   0.00001   1.82725
   A43        1.86909   0.00000   0.00000   0.00000   0.00000   1.86909
   A44        1.91063   0.00000   0.00000  -0.00001  -0.00001   1.91063
   A45        1.93744   0.00000  -0.00001   0.00001   0.00000   1.93744
   A46        1.79651   0.00000   0.00000   0.00000   0.00000   1.79652
   A47        1.87714   0.00000   0.00000   0.00001   0.00001   1.87714
   A48        1.95705   0.00000   0.00002   0.00000   0.00002   1.95707
   A49        1.85358   0.00000   0.00000   0.00001   0.00001   1.85358
   A50        2.21504   0.00000   0.00000  -0.00004  -0.00004   2.21500
   A51        1.74210   0.00000  -0.00002   0.00003   0.00001   1.74211
   A52        1.83281   0.00000   0.00000   0.00000   0.00000   1.83281
   A53        1.90848   0.00000   0.00000   0.00000   0.00000   1.90848
   A54        1.88827   0.00000   0.00000  -0.00001   0.00000   1.88826
   A55        1.99101   0.00000   0.00000   0.00000   0.00000   1.99101
   A56        1.94461   0.00000   0.00000   0.00000   0.00000   1.94461
   A57        1.89537   0.00000   0.00000   0.00000   0.00000   1.89537
   A58        1.84377   0.00000   0.00000   0.00000   0.00000   1.84378
   A59        1.93854   0.00000   0.00000  -0.00001   0.00000   1.93854
   A60        1.92567   0.00000   0.00000   0.00000   0.00000   1.92567
   A61        1.93233   0.00000   0.00000  -0.00001   0.00000   1.93233
   A62        1.94558   0.00000   0.00000   0.00001   0.00000   1.94558
   A63        1.87885   0.00000   0.00000   0.00000   0.00000   1.87885
   A64        1.78766   0.00000  -0.00001   0.00001   0.00001   1.78767
   A65        1.92519   0.00000  -0.00001   0.00002   0.00001   1.92520
   A66        1.95153   0.00000   0.00001  -0.00002  -0.00001   1.95152
   A67        1.94051   0.00000   0.00000   0.00000   0.00000   1.94051
   A68        1.97199   0.00000   0.00000   0.00000   0.00000   1.97199
   A69        1.88651   0.00000   0.00000  -0.00001   0.00000   1.88650
   A70        2.81584   0.00001  -0.00002  -0.00006  -0.00008   2.81577
   A71        1.63905   0.00000  -0.00001   0.00005   0.00005   1.63909
   A72        1.53264   0.00000   0.00000  -0.00003  -0.00003   1.53261
   A73        1.64247   0.00000  -0.00001   0.00002   0.00001   1.64248
   A74        1.59258   0.00000   0.00001  -0.00002   0.00000   1.59258
   A75        2.74514   0.00000   0.00006  -0.00006   0.00000   2.74514
   A76        2.06667   0.00000   0.00000  -0.00002  -0.00003   2.06665
   A77        2.06356   0.00000  -0.00004   0.00002  -0.00002   2.06354
   A78        1.86570   0.00000   0.00000   0.00000   0.00000   1.86569
   A79        1.86447   0.00000   0.00000   0.00003   0.00003   1.86451
   A80        2.11623   0.00000  -0.00010   0.00002  -0.00008   2.11615
   A81        2.00098   0.00001  -0.00007   0.00016   0.00009   2.00107
   A82        2.81832  -0.00003   0.00042  -0.00004   0.00039   2.81870
    D1        1.28993  -0.00001  -0.00015   0.00008  -0.00008   1.28985
    D2       -2.92686   0.00000  -0.00011   0.00007  -0.00004  -2.92689
    D3       -0.86581   0.00000  -0.00015   0.00008  -0.00007  -0.86589
    D4       -1.82209  -0.00001  -0.00018   0.00017  -0.00001  -1.82209
    D5        0.24432   0.00000  -0.00013   0.00016   0.00003   0.24435
    D6        2.30536   0.00000  -0.00017   0.00017   0.00000   2.30536
    D7        0.06524   0.00000  -0.00006   0.00000  -0.00006   0.06518
    D8       -3.10563   0.00000  -0.00004  -0.00010  -0.00013  -3.10576
    D9       -3.00293   0.00000   0.00020  -0.00055  -0.00035  -3.00328
   D10        0.16876   0.00000   0.00018  -0.00046  -0.00028   0.16848
   D11        2.11375   0.00002   0.00065   0.00061   0.00126   2.11501
   D12       -2.08570   0.00001   0.00068   0.00067   0.00135  -2.08435
   D13       -0.00722   0.00001   0.00068   0.00066   0.00134  -0.00588
   D14       -0.00589   0.00000   0.00059   0.00061   0.00120  -0.00469
   D15        2.07785   0.00000   0.00062   0.00067   0.00129   2.07914
   D16       -2.12686   0.00000   0.00063   0.00065   0.00128  -2.12557
   D17       -2.03427   0.00001   0.00066   0.00065   0.00130  -2.03297
   D18        0.04946   0.00000   0.00069   0.00071   0.00140   0.05086
   D19        2.12794   0.00000   0.00070   0.00069   0.00139   2.12933
   D20       -2.57430   0.00000  -0.00058  -0.00034  -0.00093  -2.57523
   D21       -0.51067  -0.00001  -0.00053  -0.00028  -0.00081  -0.51148
   D22        1.57424   0.00000  -0.00053  -0.00027  -0.00079   1.57345
   D23       -0.42552   0.00000  -0.00051  -0.00041  -0.00092  -0.42644
   D24        1.63811   0.00000  -0.00046  -0.00035  -0.00081   1.63731
   D25       -2.56016   0.00000  -0.00045  -0.00034  -0.00079  -2.56095
   D26        1.63852   0.00000  -0.00056  -0.00042  -0.00099   1.63753
   D27       -2.58103   0.00000  -0.00051  -0.00036  -0.00087  -2.58190
   D28       -0.49612   0.00000  -0.00050  -0.00035  -0.00085  -0.49697
   D29        0.42609   0.00000  -0.00046  -0.00057  -0.00103   0.42506
   D30        2.53398   0.00000  -0.00046  -0.00057  -0.00103   2.53295
   D31       -1.63890   0.00000  -0.00048  -0.00060  -0.00108  -1.63998
   D32       -1.62290   0.00000  -0.00049  -0.00062  -0.00111  -1.62401
   D33        0.48500   0.00000  -0.00049  -0.00062  -0.00111   0.48389
   D34        2.59530   0.00000  -0.00051  -0.00065  -0.00116   2.59414
   D35        2.54714   0.00000  -0.00048  -0.00060  -0.00109   2.54606
   D36       -1.62815   0.00000  -0.00048  -0.00060  -0.00108  -1.62923
   D37        0.48215   0.00000  -0.00050  -0.00063  -0.00113   0.48102
   D38       -0.68325   0.00000   0.00015   0.00032   0.00046  -0.68279
   D39       -2.73731  -0.00001   0.00012   0.00031   0.00043  -2.73688
   D40        1.33132  -0.00001   0.00013   0.00033   0.00046   1.33178
   D41       -2.79661   0.00000   0.00014   0.00030   0.00044  -2.79617
   D42        1.43252   0.00000   0.00011   0.00030   0.00041   1.43293
   D43       -0.78203   0.00000   0.00012   0.00032   0.00043  -0.78160
   D44        1.39027   0.00000   0.00018   0.00035   0.00053   1.39080
   D45       -0.66379   0.00000   0.00015   0.00035   0.00050  -0.66329
   D46       -2.87834   0.00000   0.00015   0.00037   0.00052  -2.87782
   D47        0.69373   0.00001   0.00022   0.00006   0.00028   0.69401
   D48       -1.42248   0.00000   0.00020  -0.00001   0.00020  -1.42228
   D49        2.82328   0.00000   0.00017   0.00001   0.00019   2.82346
   D50        2.82682   0.00000   0.00023   0.00001   0.00024   2.82706
   D51        0.71061  -0.00001   0.00021  -0.00006   0.00015   0.71076
   D52       -1.32682   0.00000   0.00017  -0.00004   0.00014  -1.32668
   D53       -1.37999   0.00000   0.00021   0.00000   0.00021  -1.37978
   D54        2.78698  -0.00001   0.00019  -0.00007   0.00013   2.78711
   D55        0.74955   0.00000   0.00016  -0.00005   0.00011   0.74967
   D56       -2.57669   0.00001  -0.00013  -0.00046  -0.00060  -2.57729
   D57       -0.53129   0.00000  -0.00018  -0.00046  -0.00064  -0.53193
   D58        1.56946   0.00000  -0.00015  -0.00049  -0.00064   1.56882
   D59       -3.11661   0.00000  -0.00033   0.00031  -0.00001  -3.11662
   D60        1.15497  -0.00001  -0.00022   0.00013  -0.00009   1.15488
   D61       -1.59072  -0.00001  -0.00028   0.00019  -0.00009  -1.59082
   D62        0.45219   0.00000   0.00002  -0.00017  -0.00014   0.45205
   D63        2.57122   0.00000   0.00001  -0.00014  -0.00012   2.57110
   D64       -1.54502   0.00000   0.00001  -0.00016  -0.00014  -1.54517
   D65       -2.73614   0.00000   0.00003  -0.00017  -0.00015  -2.73629
   D66       -0.61711   0.00000   0.00001  -0.00014  -0.00013  -0.61724
   D67        1.54983   0.00000   0.00001  -0.00017  -0.00015   1.54968
   D68       -3.08174   0.00000  -0.00002   0.00004   0.00002  -3.08171
   D69        0.01132   0.00000  -0.00002   0.00003   0.00002   0.01133
   D70        3.07186   0.00000   0.00001  -0.00004  -0.00003   3.07183
   D71        1.11893   0.00000   0.00002  -0.00006  -0.00004   1.11889
   D72       -0.77933   0.00000   0.00003  -0.00010  -0.00007  -0.77940
   D73        0.78803   0.00000   0.00002  -0.00005  -0.00003   0.78800
   D74       -1.16490   0.00000   0.00003  -0.00007  -0.00005  -1.16494
   D75       -3.06316   0.00000   0.00004  -0.00011  -0.00007  -3.06323
   D76       -1.23964   0.00000   0.00002  -0.00005  -0.00003  -1.23967
   D77        3.09062   0.00000   0.00002  -0.00007  -0.00005   3.09057
   D78        1.19236   0.00000   0.00003  -0.00011  -0.00007   1.19228
   D79       -2.76948   0.00000  -0.00005   0.00008   0.00003  -2.76944
   D80       -0.70251   0.00000  -0.00006   0.00010   0.00004  -0.70247
   D81        1.39733   0.00000  -0.00005   0.00009   0.00004   1.39737
   D82       -0.61362   0.00000  -0.00005   0.00010   0.00005  -0.61357
   D83        1.45334   0.00000  -0.00006   0.00012   0.00006   1.45340
   D84       -2.73000   0.00000  -0.00006   0.00011   0.00005  -2.72995
   D85        1.38508   0.00000  -0.00005   0.00010   0.00005   1.38513
   D86       -2.83115   0.00000  -0.00006   0.00012   0.00007  -2.83108
   D87       -0.73131   0.00000  -0.00005   0.00011   0.00006  -0.73125
   D88       -0.63333   0.00000   0.00002  -0.00001   0.00000  -0.63333
   D89       -2.77673   0.00000   0.00002  -0.00002   0.00000  -2.77673
   D90        1.44507   0.00000   0.00002  -0.00002   0.00000   1.44507
   D91        1.33695   0.00000   0.00001   0.00000   0.00001   1.33696
   D92       -0.80645   0.00000   0.00002  -0.00001   0.00001  -0.80644
   D93       -2.86784   0.00000   0.00002   0.00000   0.00001  -2.86783
   D94       -2.91952   0.00000  -0.00001   0.00002   0.00001  -2.91952
   D95        1.22026   0.00000  -0.00001   0.00001   0.00000   1.22027
   D96       -0.84113   0.00000  -0.00001   0.00002   0.00001  -0.84112
   D97        0.57006   0.00000   0.00000   0.00014   0.00014   0.57020
   D98        2.58116   0.00000  -0.00010   0.00033   0.00022   2.58138
   D99       -0.94598   0.00000  -0.00004   0.00027   0.00023  -0.94576
   D100       2.79397   0.00000   0.00002   0.00010   0.00013   2.79410
   D101      -1.47812   0.00000  -0.00008   0.00029   0.00021  -1.47791
   D102       1.27793   0.00000  -0.00002   0.00023   0.00021   1.27814
   D103      -1.41307   0.00000   0.00000   0.00012   0.00012  -1.41294
   D104       0.59803   0.00000  -0.00010   0.00030   0.00020   0.59823
   D105      -2.92911   0.00000  -0.00004   0.00024   0.00021  -2.92890
   D106       0.24956   0.00000  -0.00005   0.00008   0.00003   0.24959
   D107      -1.84656   0.00000  -0.00005   0.00009   0.00003  -1.84653
   D108       2.35456   0.00000  -0.00006   0.00009   0.00003   2.35459
   D109       2.33880   0.00000  -0.00005   0.00008   0.00003   2.33883
   D110       0.24268   0.00000  -0.00006   0.00009   0.00003   0.24272
   D111      -1.83939   0.00000  -0.00006   0.00009   0.00003  -1.83935
   D112      -1.79065   0.00000  -0.00005   0.00008   0.00003  -1.79063
   D113       2.39641   0.00000  -0.00006   0.00009   0.00003   2.39645
   D114       0.31434   0.00000  -0.00006   0.00010   0.00003   0.31438
   D115       0.21448   0.00000   0.00006  -0.00011  -0.00005   0.21443
   D116      -1.84163   0.00000   0.00007  -0.00013  -0.00006  -1.84169
   D117       2.31674   0.00000   0.00007  -0.00013  -0.00006   2.31669
   D118       2.31466   0.00000   0.00007  -0.00011  -0.00005   2.31461
   D119       0.25855   0.00000   0.00008  -0.00014  -0.00006   0.25849
   D120      -1.86625   0.00000   0.00007  -0.00013  -0.00006  -1.86631
   D121      -1.87748   0.00000   0.00007  -0.00012  -0.00005  -1.87752
   D122       2.34960   0.00000   0.00008  -0.00014  -0.00006   2.34954
   D123       0.22479   0.00000   0.00008  -0.00014  -0.00006   0.22473
   D124       1.97742   0.00000   0.00011  -0.00001   0.00010   1.97752
   D125      -0.32158   0.00000   0.00016  -0.00001   0.00016  -0.32142
   D126      -1.48966   0.00000   0.00008  -0.00006   0.00003  -1.48963
   D127       2.49453   0.00000   0.00014  -0.00006   0.00008   2.49461
   D128       0.32098   0.00000   0.00011  -0.00007   0.00004   0.32102
   D129      -1.97801   0.00000   0.00017  -0.00007   0.00010  -1.97792
   D130      -2.39659   0.00000   0.00020  -0.00021   0.00000  -2.39659
   D131      -0.54624   0.00000   0.00113   0.00057   0.00170  -0.54454
   D132      -2.82592   0.00000   0.00132   0.00031   0.00163  -2.82429
         Item               Value     Threshold  Converged?
 Maximum Force            0.000028     0.000450     YES
 RMS     Force            0.000004     0.000300     YES
 Maximum Displacement     0.003204     0.001800     NO 
 RMS     Displacement     0.000557     0.001200     YES
 Predicted change in Energy=-2.904697D-08
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Fri Jul  8 17:59:35 2022, MaxMem=  1073741824 cpu:         2.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.168093   -1.191379   -0.404085
      2          6           0        3.584686   -0.789582   -0.096131
      3          6           0        4.355744   -0.245740   -1.332937
      4          6           0        4.781177    1.173403   -0.938696
      5          6           0        4.815164    1.147376    0.575626
      6          7           0        3.616733    0.310466    0.907036
      7          8           0        1.966063   -2.288757   -1.068291
      8          8           0        1.227390   -0.494663   -0.069907
      9          1           0        5.746029    1.437607   -1.353371
     10          1           0        4.053293    1.901959   -1.281500
     11          1           0        5.212581   -0.882327   -1.513487
     12          1           0        3.742153   -0.250284   -2.225992
     13          1           0        4.708214    2.110852    1.054564
     14          1           0        5.690561    0.640512    0.962649
     15          1           0        4.099841   -1.641458    0.332633
     16          1           0        2.758559   -2.795767   -1.266310
     17          6           0       -2.106026    1.834634    0.598320
     18          6           0       -3.085968    0.964383   -0.129994
     19          8           0       -0.979080    1.440215    0.837195
     20          8           0       -2.541840    3.028706    0.889501
     21          1           0       -1.852069    3.555746    1.307294
     22          7           0       -2.731893   -0.448647    0.089195
     23          6           0       -3.828467   -1.175644   -0.595303
     24          1           0       -2.839660   -0.641026    1.079599
     25          6           0       -5.091737   -0.324736   -0.341849
     26          1           0       -3.889118   -2.182797   -0.205024
     27          1           0       -3.591923   -1.227989   -1.651706
     28          6           0       -4.578702    1.040339    0.171628
     29          1           0       -5.736224   -0.793285    0.393195
     30          1           0       -5.662226   -0.215494   -1.257195
     31          1           0       -4.742458    1.144403    1.240048
     32          1           0       -5.047032    1.881654   -0.323814
     33          1           0       -2.917412    1.176751   -1.185279
     34         29           0       -0.760115   -0.774340   -0.110296
     35         17           0       -0.713892   -2.428682    1.421451
     36          8           0       -0.762847    0.075965   -1.974980
     37          8           0        1.737323    2.330324    0.945269
     38          1           0       -0.989309   -0.474215   -2.726933
     39          1           0       -0.005554    0.603646   -2.233860
     40          1           0        1.906682    3.034335    1.568938
     41          1           0        0.796419    2.134063    0.995360
     42          1           0        2.775611    0.919166    0.862158
     43          1           0        3.656204   -0.050590    1.853685
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504331   0.000000
     3  C    2.557892   1.555630   0.000000
     4  C    3.564577   2.448432   1.533097   0.000000
     5  C    3.665596   2.391054   2.407167   1.514927   0.000000
     6  N    2.464373   1.489119   2.423423   2.346768   1.498829
     7  O    1.298547   2.410926   3.155080   4.464103   4.756769
     8  O    1.217379   2.375818   3.382870   4.020776   3.998141
     9  H    4.540301   3.348496   2.183338   1.082912   2.161428
    10  H    3.727273   2.978100   2.169501   1.085414   2.144472
    11  H    3.255026   2.160450   1.082594   2.177733   2.939733
    12  H    2.585086   2.202714   1.083542   2.182564   3.309663
    13  H    4.414136   3.316464   3.373117   2.203910   1.081252
    14  H    4.198996   2.756972   2.799445   2.173952   1.083060
    15  H    2.115886   1.083936   2.188067   3.162900   2.889347
    16  H    1.914717   2.465073   3.009665   4.466837   4.813599
    17  C    5.331947   6.304996   7.057775   7.087539   6.955265
    18  C    5.685736   6.897475   7.634825   7.911363   7.934688
    19  O    4.286113   5.164403   6.001022   6.033700   5.807533
    20  O    6.454917   7.285953   7.952226   7.772453   7.600226
    21  H    6.451800   7.099984   7.743324   7.397296   7.126541
    22  N    4.980446   6.328487   7.231751   7.754600   7.729293
    23  C    5.999629   7.439964   8.269833   8.930953   9.026620
    24  H    5.251838   6.532736   7.599370   8.089674   7.877100
    25  C    7.311640   8.692340   9.499653  10.003753  10.057612
    26  H    6.141038   7.603332   8.544129   9.326113   9.352219
    27  H    5.893699   7.356340   8.014477   8.739787   9.015680
    28  C    7.129605   8.370258   9.151068   9.426445   9.403159
    29  H    7.954394   9.333747  10.253154  10.782279  10.729923
    30  H    7.936879   9.337185  10.018302  10.540168  10.723449
    31  H    7.477618   8.652572   9.556675   9.769718   9.580689
    32  H    7.842704   9.038467   9.693107   9.872861   9.930310
    33  H    5.663980   6.879680   7.412428   7.702538   7.930598
    34  Cu   2.972312   4.344851   5.286425   5.931768   5.936937
    35  Cl   3.628959   4.844324   6.168719   6.981482   6.638831
    36  O    3.558691   4.814591   5.168722   5.745821   6.226373
    37  O    3.795881   3.772410   4.322321   3.762026   3.317998
    38  H    3.984863   5.286020   5.528564   6.261864   6.872289
    39  H    3.360794   4.404634   4.533657   4.991480   5.606084
    40  H    4.670954   4.495607   5.017736   4.244292   3.606459
    41  H    3.859857   4.184911   4.873728   4.532299   4.159332
    42  H    2.535123   2.119608   2.944872   2.707398   2.072186
    43  H    2.934858   2.086385   3.268332   3.249787   2.100416
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.658222   0.000000
     8  O    2.703999   2.182013   0.000000
     9  H    3.303602   5.315562   5.079276   0.000000
    10  H    2.741008   4.686585   3.898394   1.756742   0.000000
    11  H    3.135031   3.565968   4.256285   2.385853   3.024899
    12  H    3.185284   2.941112   3.321515   2.761514   2.370869
    13  H    2.110566   5.602006   4.491023   2.707114   2.435108
    14  H    2.100663   5.155310   4.719607   2.449977   3.050918
    15  H    2.091253   2.633362   3.118999   3.877265   3.894020
    16  H    3.886976   0.961416   3.011800   5.182086   4.872904
    17  C    5.930292   6.030079   4.121142   8.100709   6.440144
    18  C    6.813901   6.081640   4.553843   8.928872   7.292054
    19  O    4.733151   5.119568   3.071661   7.072883   5.479676
    20  O    6.731803   7.240826   5.248018   8.732173   7.034101
    21  H    6.371801   7.374263   5.271201   8.324467   6.656588
    22  N    6.445942   5.176540   3.962745   8.804209   7.310464
    23  C    7.739286   5.919402   5.128496   9.953629   8.489090
    24  H    6.528409   5.515743   4.228910   9.162648   7.717147
    25  C    8.820468   7.361904   6.327258  11.026613   9.459000
    26  H    7.986917   5.919426   5.389500  10.356741   8.995883
    27  H    7.802482   5.688305   5.125001   9.715542   8.269398
    28  C    8.260672   7.446760   6.010431  10.444305   8.795755
    29  H    9.431867   7.981078   6.985382  11.826644  10.290947
    30  H    9.542516   7.907269   6.996742  11.527804   9.943616
    31  H    8.407284   7.881578   6.327844  10.808337   9.181357
    32  H    8.890694   8.193294   6.714143  10.851144   9.150600
    33  H    6.915439   5.989304   4.606199   8.668997   7.008988
    34  Cu   4.622615   3.262401   2.007493   6.983398   5.630558
    35  Cl   5.149939   3.660676   3.119800   8.023615   6.984729
    36  O    5.248021   3.723029   2.813532   6.678767   5.197150
    37  O    2.759252   5.044071   3.044859   4.706422   3.241251
    38  H    5.919213   3.844201   3.460341   7.134879   5.758759
    39  H    4.803348   3.689421   2.721971   5.878049   4.366560
    40  H    3.283573   5.940859   3.949820   5.082323   3.743689
    41  H    3.359684   5.018770   2.868925   5.522701   3.980602
    42  H    1.039238   3.830506   2.294482   3.741755   2.682092
    43  H    1.013934   4.050173   3.129943   4.106982   3.714769
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751942   0.000000
    13  H    3.975977   4.155753   0.000000
    14  H    2.945972   3.841516   1.770693   0.000000
    15  H    2.285308   2.934257   3.869255   2.852139   0.000000
    16  H    3.121631   2.892738   5.767367   5.037153   2.384971
    17  C    8.087250   6.820911   6.835080   7.895912   7.118047
    18  C    8.613380   7.245127   7.966608   8.850211   7.657695
    19  O    7.018303   5.876304   5.730822   6.718585   5.962108
    20  O    9.011192   7.742522   7.309787   8.572121   8.138333
    21  H    8.806962   7.633171   6.722270   8.093741   7.961541
    22  N    8.116116   6.878424   7.927053   8.537384   6.939355
    23  C    9.092286   7.799342   9.295055   9.815169   7.996007
    24  H    8.462914   7.375628   8.033920   8.626743   7.050922
    25  C   10.385693   9.032893  10.194170  10.903732   9.309876
    26  H    9.286778   8.127437   9.692064  10.055088   8.025310
    27  H    8.812371   7.421212   9.346873   9.822966   7.954357
    28  C   10.119560   8.755052   9.390016  10.307442   9.084882
    29  H   11.113943   9.848586  10.860834  11.530459   9.872753
    30  H   10.898247   9.454212  10.876679  11.599407   9.992942
    31  H   10.525797   9.270772   9.501770  10.448864   9.315078
    32  H   10.691799   9.241927   9.854810  10.885372   9.823875
    33  H    8.393112   6.889799   8.002476   8.888102   7.712860
    34  Cu   6.136262   5.002122   6.291571   6.690609   4.956537
    35  Cl   6.791772   6.156752   7.081046   7.116704   4.997727
    36  O    6.069353   4.523767   6.576580   7.113006   5.649810
    37  O    5.333294   4.553655   2.980991   4.299286   4.661745
    38  H    6.332649   4.763173   7.310544   7.712088   6.051681
    39  H    5.473207   3.843771   5.941802   6.531827   5.336820
    40  H    5.980849   5.344078   2.994325   4.518375   5.310502
    41  H    5.907234   4.973889   3.912312   5.117069   5.060273
    42  H    3.850700   3.440710   2.278616   2.929962   2.931003
    43  H    3.801571   4.085465   2.533211   2.325979   2.245278
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.970053   0.000000
    18  C    7.041906   1.499355   0.000000
    19  O    6.028119   1.217634   2.366611   0.000000
    20  O    8.164940   1.304044   2.365772   2.228959   0.000000
    21  H    8.259724   1.878660   3.209901   2.336359   0.963382
    22  N    6.123024   2.421630   1.473115   2.683217   3.573318
    23  C    6.816448   3.667876   2.312474   4.124776   4.640756
    24  H    6.440982   2.626545   2.025123   2.802157   3.686702
    25  C    8.281773   3.802798   2.393704   4.628082   4.389052
    26  H    6.759709   4.468168   3.248911   4.762432   5.492987
    27  H    6.552486   4.080462   2.716265   4.487860   5.067530
    28  C    8.403498   2.631939   1.524795   3.682412   2.935601
    29  H    8.883987   4.486243   3.222884   5.274095   5.005799
    30  H    8.807242   4.504722   3.049557   5.390704   4.986978
    31  H    8.835837   2.799823   2.157170   3.796420   2.918253
    32  H    9.148432   3.082541   2.173642   4.253356   3.010622
    33  H    6.928500   2.066975   1.089558   2.813706   2.806333
    34  Cu   4.219431   3.019993   2.903987   2.418665   4.317094
    35  Cl   4.406441   4.559763   4.421156   3.921740   5.779918
    36  O    4.598843   3.393953   3.096797   3.133091   4.482047
    37  O    5.675457   3.890683   5.126999   2.860563   4.336137
    38  H    4.644301   4.199423   3.634506   4.045757   5.268719
    39  H    4.486924   3.734776   3.747710   3.328510   4.697770
    40  H    6.538686   4.299210   5.665477   3.377024   4.500113
    41  H    5.767874   2.944738   4.208028   1.912809   3.457682
    42  H    4.281518   4.973738   5.945126   3.790755   5.720682
    43  H    4.251603   6.191389   7.100847   4.974094   6.987665
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277034   0.000000
    23  C    5.469193   1.483084   0.000000
    24  H    4.317415   1.014655   2.017140   0.000000
    25  C    5.317260   2.402086   1.544064   2.681866   0.000000
    26  H    6.274356   2.105471   1.081828   2.264658   2.217521
    27  H    5.887860   2.092310   1.083827   2.893174   2.186558
    28  C    3.879631   2.373727   2.462035   2.583731   1.546057
    29  H    5.902229   3.039276   2.182399   2.980674   1.084063
    30  H    5.942739   3.233261   2.173168   3.688979   1.084090
    31  H    3.764764   2.811520   3.096209   2.614219   2.186953
    32  H    3.958646   3.310702   3.302374   3.634002   2.206917
    33  H    3.606590   2.073794   2.590725   2.905173   2.773720
    34  Cu   4.685250   2.008427   3.132261   2.399611   4.361044
    35  Cl   6.092771   3.125343   3.916373   2.798476   5.167334
    36  O    4.905976   2.900548   3.587208   3.762670   4.644025
    37  O    3.810047   5.331926   6.755975   5.458547   7.439226
    38  H    5.767142   3.311771   3.618932   4.235719   4.747725
    39  H    4.966314   3.733206   4.523871   4.534355   5.505529
    40  H    3.803753   5.986416   7.436383   6.022914   7.994519
    41  H    3.022081   4.465480   5.905416   4.574853   6.519525
    42  H    5.344635   5.727215   7.079991   5.832045   8.055563
    43  H    6.606457   6.639251   7.955098   6.568414   9.023413
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758657   0.000000
    28  C    3.317529   3.073043   0.000000
    29  H    2.387553   2.994765   2.179708   0.000000
    30  H    2.849782   2.338149   2.189218   1.750174   0.000000
    31  H    3.726483   3.913338   1.085894   2.336528   2.988564
    32  H    4.227840   3.681103   1.082869   2.853837   2.376488
    33  H    3.632034   2.540727   2.149346   3.783956   3.078558
    34  Cu   3.432694   3.255899   4.237234   5.001553   5.065410
    35  Cl   3.576023   4.378244   5.341622   5.381046   6.046433
    36  O    4.243622   3.131848   4.483157   5.576588   4.960250
    37  O    7.303990   6.914242   6.492670   8.118844   8.129290
    38  H    4.205731   2.915114   4.855850   5.689483   4.905428
    39  H    5.192544   4.068886   5.185630   6.457044   5.798517
    40  H    7.997293   7.666460   6.927388   8.628271   8.708432
    41  H    6.483090   6.129266   5.546773   7.183829   7.232463
    42  H    7.428302   7.174628   7.387655   8.695043   8.773609
    43  H    8.106569   8.136914   8.475442   9.534271   9.825370
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755554   0.000000
    33  H    3.035465   2.402975   0.000000
    34  Cu   4.622127   5.047529   3.101012   0.000000
    35  Cl   5.387874   6.356182   4.964845   2.255046   0.000000
    36  O    5.226401   4.933670   2.545095   2.049408   4.220355
    37  O    6.594002   6.916599   5.247526   4.121936   5.374323
    38  H    5.695875   5.271642   2.969843   2.643746   4.594005
    39  H    5.899043   5.540584   3.147521   2.641540   4.801880
    40  H    6.920338   7.298309   5.857322   4.943444   6.060834
    41  H    5.631914   5.995819   4.411823   3.479092   4.825063
    42  H    7.530930   7.970361   6.055483   4.039182   4.868011
    43  H    8.505415   9.177220   7.345345   4.887218   4.993985
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.456550   0.000000
    38  H    0.958862   5.365168   0.000000
    39  H    0.958623   4.015706   1.540350   0.000000
    40  H    5.332700   0.955655   6.257091   4.901649   0.000000
    41  H    3.935733   0.962459   4.883380   3.662403   1.540184
    42  H    4.613136   1.753943   5.384952   4.173699   2.393431
    43  H    5.848307   3.189996   6.537759   5.526710   3.557902
                   41         42         43
    41  H    0.000000
    42  H    2.326138   0.000000
    43  H    3.699702   1.642862   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.87D-04
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237275   -1.171904    0.162828
      2          6           0       -3.639132   -0.706351   -0.121898
      3          6           0       -4.447039   -0.357173    1.160812
      4          6           0       -4.846749    1.112571    0.986255
      5          6           0       -4.829570    1.330100   -0.512875
      6          7           0       -3.627761    0.540616   -0.935789
      7          8           0       -2.067247   -2.364256    0.648227
      8          8           0       -1.279876   -0.443729   -0.024682
      9          1           0       -5.822826    1.320227    1.406791
     10          1           0       -4.124731    1.766598    1.464858
     11          1           0       -5.314899   -1.002538    1.209126
     12          1           0       -3.864155   -0.513315    2.060772
     13          1           0       -4.698232    2.356315   -0.827102
     14          1           0       -5.695622    0.904007   -1.004218
     15          1           0       -4.146686   -1.471261   -0.698283
     16          1           0       -2.870294   -2.885424    0.736658
     17          6           0        2.094010    1.916155   -0.202580
     18          6           0        3.041234    0.926918    0.407536
     19          8           0        0.972497    1.580780   -0.537787
     20          8           0        2.549607    3.135309   -0.283975
     21          1           0        1.878920    3.732010   -0.633592
     22          7           0        2.682773   -0.427661   -0.047096
     23          6           0        3.749265   -1.270102    0.546557
     24          1           0        2.822431   -0.460264   -1.051564
     25          6           0        5.027608   -0.407154    0.473813
     26          1           0        3.814537   -2.202411    0.001679
     27          1           0        3.476586   -1.487830    1.572677
     28          6           0        4.543934    1.029554    0.170130
     29          1           0        5.692643   -0.760698   -0.305883
     30          1           0        5.567629   -0.453968    1.412661
     31          1           0        4.744717    1.301262   -0.861872
     32          1           0        5.002338    1.774000    0.809092
     33          1           0        2.838795    0.969692    1.477268
     34         29           0        0.702660   -0.753772    0.034050
     35         17           0        0.694330   -2.140380   -1.744287
     36          8           0        0.649383   -0.213492    2.010241
     37          8           0       -1.730996    2.514249   -0.588617
     38          1           0        0.845513   -0.880179    2.670905
     39          1           0       -0.111732    0.276307    2.326087
     40          1           0       -1.873099    3.311407   -1.096181
     41          1           0       -0.790641    2.315539   -0.639350
     42          1           0       -2.783490    1.122539   -0.766706
     43          1           0       -3.638172    0.336558   -1.928923
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4616268      0.1607059      0.1375325
 Leave Link  202 at Fri Jul  8 17:59:35 2022, MaxMem=  1073741824 cpu:         0.6
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-31++G(d,p) (6D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   555 symmetry adapted cartesian basis functions of A   symmetry.
 There are   552 symmetry adapted basis functions of A   symmetry.
   552 basis functions,   933 primitive gaussians,   555 cartesian basis functions
    95 alpha electrons       94 beta electrons
       nuclear repulsion energy      2531.6544800445 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   43 NActive=   43 NUniq=   43 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   43.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      43
 GePol: Total number of spheres                      =      43
 GePol: Number of exposed spheres                    =      43 (100.00%)
 GePol: Number of points                             =    3076
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.29D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     195
 GePol: Fraction of low-weight points (<1% of avg)   =       6.34%
 GePol: Cavity surface area                          =    403.189 Ang**2
 GePol: Cavity volume                                =    432.618 Ang**3
 Leave Link  301 at Fri Jul  8 17:59:36 2022, MaxMem=  1073741824 cpu:         1.9
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   552 RedAO= T EigKep=  1.48D-06  NBF=   552
 NBsUse=   551 1.00D-06 EigRej=  2.19D-07 NBFU=   551
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   549   549   549   549   549 MxSgAt=    43 MxSgA2=    43.
 Leave Link  302 at Fri Jul  8 17:59:37 2022, MaxMem=  1073741824 cpu:        15.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Fri Jul  8 17:59:37 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 Initial guess from the checkpoint file:  "/storage/work/j/jdb488/Allison_Cu/Gau-12615.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000076    0.000011   -0.000025 Ang=   0.01 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 Leave Link  401 at Fri Jul  8 17:59:39 2022, MaxMem=  1073741824 cpu:        18.0
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=      955673 IEndB=      955673 NGot=  1073741824 MDV=  1073111372
 LenX=  1073111372 LenY=  1072802792
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    28385328.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for    185.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.33D-15 for   1916    567.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.55D-15 for   1154.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.44D-12 for   2160   2111.
 E= -3055.57375280991    
 DIIS: error= 2.52D-05 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -3055.57375280991     IErMin= 1 ErrMin= 2.52D-05
 ErrMax= 2.52D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-06 BMatP= 6.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.100D+01
 Coeff:      0.100D+01
 Gap=     0.478 Goal=   None    Shift=    0.000
 Gap=     0.478 Goal=   None    Shift=    0.000
 RMSDP=4.36D-05 MaxDP=1.01D-02              OVMax= 1.72D-04

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  3.81D-05    CP:  1.00D+00
 E= -3055.57375406642     Delta-E=       -0.000001256505 Rises=F Damp=F
 DIIS: error= 4.38D-06 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -3055.57375406642     IErMin= 2 ErrMin= 4.38D-06
 ErrMax= 4.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.25D-08 BMatP= 6.66D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.590D-01 0.106D+01
 Coeff:     -0.590D-01 0.106D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.32D-06 MaxDP=5.84D-04 DE=-1.26D-06 OVMax= 4.11D-05

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  2.32D-06    CP:  1.00D+00  1.06D+00
 E= -3055.57375410965     Delta-E=       -0.000000043232 Rises=F Damp=F
 DIIS: error= 9.59D-07 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -3055.57375410965     IErMin= 3 ErrMin= 9.59D-07
 ErrMax= 9.59D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.19D-09 BMatP= 8.25D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.950D-02 0.226D-01 0.987D+00
 Coeff:     -0.950D-02 0.226D-01 0.987D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.08D-07 MaxDP=1.19D-04 DE=-4.32D-08 OVMax= 1.32D-05

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  6.45D-07    CP:  1.00D+00  1.06D+00  8.79D-01
 E= -3055.57375411101     Delta-E=       -0.000000001360 Rises=F Damp=F
 DIIS: error= 1.05D-06 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -3055.57375411101     IErMin= 3 ErrMin= 9.59D-07
 ErrMax= 1.05D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 6.19D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.283D-03-0.875D-01 0.536D+00 0.551D+00
 Coeff:      0.283D-03-0.875D-01 0.536D+00 0.551D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.59D-07 MaxDP=8.32D-05 DE=-1.36D-09 OVMax= 8.56D-06

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  1.81D-07    CP:  1.00D+00  1.07D+00  1.03D+00  7.03D-01
 E= -3055.57375411226     Delta-E=       -0.000000001256 Rises=F Damp=F
 DIIS: error= 3.63D-07 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -3055.57375411226     IErMin= 5 ErrMin= 3.63D-07
 ErrMax= 3.63D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 5.61D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.727D-03-0.393D-01 0.164D+00 0.231D+00 0.643D+00
 Coeff:      0.727D-03-0.393D-01 0.164D+00 0.231D+00 0.643D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-07 MaxDP=2.22D-05 DE=-1.26D-09 OVMax= 6.47D-06

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  8.43D-08    CP:  1.00D+00  1.07D+00  1.03D+00  7.49D-01  9.47D-01
 E= -3055.57375411235     Delta-E=       -0.000000000081 Rises=F Damp=F
 DIIS: error= 3.54D-07 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -3055.57375411235     IErMin= 6 ErrMin= 3.54D-07
 ErrMax= 3.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 3.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.111D-03 0.769D-02-0.661D-01-0.541D-01 0.141D+00 0.971D+00
 Coeff:      0.111D-03 0.769D-02-0.661D-01-0.541D-01 0.141D+00 0.971D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.92D-07 MaxDP=3.78D-05 DE=-8.09D-11 OVMax= 9.39D-06

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.01D-08    CP:  1.00D+00  1.07D+00  1.07D+00  6.90D-01  1.33D+00
                    CP:  1.15D+00
 E= -3055.57375411257     Delta-E=       -0.000000000221 Rises=F Damp=F
 DIIS: error= 3.06D-07 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -3055.57375411257     IErMin= 7 ErrMin= 3.06D-07
 ErrMax= 3.06D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-11 BMatP= 1.06D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.293D-03 0.194D-01-0.887D-01-0.115D+00-0.262D+00 0.229D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.293D-03 0.194D-01-0.887D-01-0.115D+00-0.262D+00 0.229D+00
 Coeff:      0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.91D-07 MaxDP=5.05D-05 DE=-2.21D-10 OVMax= 1.33D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  7.12D-08    CP:  1.00D+00  1.07D+00  1.05D+00  7.46D-01  1.49D+00
                    CP:  1.99D+00  1.48D+00
 E= -3055.57375411278     Delta-E=       -0.000000000211 Rises=F Damp=F
 DIIS: error= 2.50D-07 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -3055.57375411278     IErMin= 8 ErrMin= 2.50D-07
 ErrMax= 2.50D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.53D-11 BMatP= 7.57D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.365D-03 0.772D-02-0.780D-03-0.346D-01-0.372D+00-0.853D+00
 Coeff-Com:  0.911D+00 0.134D+01
 Coeff:     -0.365D-03 0.772D-02-0.780D-03-0.346D-01-0.372D+00-0.853D+00
 Coeff:      0.911D+00 0.134D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.81D-07 MaxDP=4.80D-05 DE=-2.11D-10 OVMax= 2.24D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.20D-08    CP:  1.00D+00  1.08D+00  1.07D+00  6.87D-01  1.98D+00
                    CP:  2.53D+00  3.00D+00  2.27D+00
 E= -3055.57375411303     Delta-E=       -0.000000000248 Rises=F Damp=F
 DIIS: error= 1.42D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -3055.57375411303     IErMin= 9 ErrMin= 1.42D-07
 ErrMax= 1.42D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-11 BMatP= 5.53D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.617D-04-0.133D-01 0.795D-01 0.849D-01 0.277D-01-0.694D+00
 Coeff-Com: -0.619D+00 0.804D+00 0.133D+01
 Coeff:      0.617D-04-0.133D-01 0.795D-01 0.849D-01 0.277D-01-0.694D+00
 Coeff:     -0.619D+00 0.804D+00 0.133D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=2.96D-07 MaxDP=7.70D-05 DE=-2.48D-10 OVMax= 2.51D-05

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.42D-07    CP:  1.00D+00  1.08D+00  1.06D+00  6.79D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.81D+00
 E= -3055.57375411305     Delta-E=       -0.000000000020 Rises=F Damp=F
 DIIS: error= 4.29D-08 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -3055.57375411305     IErMin=10 ErrMin= 4.29D-08
 ErrMax= 4.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.37D-12 BMatP= 2.45D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.103D-03-0.757D-02 0.352D-01 0.446D-01 0.886D-01-0.127D+00
 Coeff-Com: -0.473D+00 0.835D-01 0.590D+00 0.766D+00
 Coeff:      0.103D-03-0.757D-02 0.352D-01 0.446D-01 0.886D-01-0.127D+00
 Coeff:     -0.473D+00 0.835D-01 0.590D+00 0.766D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=7.74D-08 MaxDP=2.15D-05 DE=-2.00D-11 OVMax= 5.75D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.92D-08    CP:  1.00D+00  1.08D+00  1.06D+00  6.65D-01  2.28D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.33D+00
 E= -3055.57375411304     Delta-E=        0.000000000008 Rises=F Damp=F
 DIIS: error= 2.26D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=10 EnMin= -3055.57375411305     IErMin=11 ErrMin= 2.26D-08
 ErrMax= 2.26D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-13 BMatP= 4.37D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.115D-04 0.108D-02-0.902D-02-0.774D-02 0.145D-01 0.127D+00
 Coeff-Com:  0.986D-02-0.146D+00-0.157D+00 0.195D+00 0.973D+00
 Coeff:      0.115D-04 0.108D-02-0.902D-02-0.774D-02 0.145D-01 0.127D+00
 Coeff:      0.986D-02-0.146D+00-0.157D+00 0.195D+00 0.973D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=3.40D-08 MaxDP=1.11D-05 DE= 8.19D-12 OVMax= 1.27D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  8.33D-09    CP:  1.00D+00  1.08D+00  1.06D+00  6.66D-01  2.26D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.45D+00
                    CP:  1.58D+00
 E= -3055.57375411309     Delta-E=       -0.000000000048 Rises=F Damp=F
 DIIS: error= 1.67D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -3055.57375411309     IErMin=12 ErrMin= 1.67D-08
 ErrMax= 1.67D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-13 BMatP= 8.18D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.121D-04 0.142D-02-0.769D-02-0.867D-02-0.952D-02 0.541D-01
 Coeff-Com:  0.688D-01-0.476D-01-0.132D+00-0.524D-01 0.264D+00 0.870D+00
 Coeff:     -0.121D-04 0.142D-02-0.769D-02-0.867D-02-0.952D-02 0.541D-01
 Coeff:      0.688D-01-0.476D-01-0.132D+00-0.524D-01 0.264D+00 0.870D+00
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.15D-08 MaxDP=3.52D-06 DE=-4.82D-11 OVMax= 4.32D-07

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  2.53D-09    CP:  1.00D+00  1.08D+00  1.06D+00  6.66D-01  2.25D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.48D+00
                    CP:  1.75D+00  1.38D+00
 E= -3055.57375411321     Delta-E=       -0.000000000125 Rises=F Damp=F
 DIIS: error= 1.59D-08 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -3055.57375411321     IErMin=13 ErrMin= 1.59D-08
 ErrMax= 1.59D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-13 BMatP= 3.43D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.885D-05-0.123D-03 0.222D-02 0.136D-02-0.941D-02-0.460D-01
 Coeff-Com:  0.127D-01 0.585D-01 0.386D-01-0.105D+00-0.398D+00 0.228D+00
 Coeff-Com:  0.122D+01
 Coeff:     -0.885D-05-0.123D-03 0.222D-02 0.136D-02-0.941D-02-0.460D-01
 Coeff:      0.127D-01 0.585D-01 0.386D-01-0.105D+00-0.398D+00 0.228D+00
 Coeff:      0.122D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=8.41D-09 MaxDP=2.33D-06 DE=-1.25D-10 OVMax= 5.83D-07

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  2.28D-09    CP:  1.00D+00  1.08D+00  1.05D+00  6.67D-01  2.23D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.49D+00
                    CP:  1.84D+00  1.72D+00  2.07D+00
 E= -3055.57375411313     Delta-E=        0.000000000076 Rises=F Damp=F
 DIIS: error= 1.36D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=13 EnMin= -3055.57375411321     IErMin=14 ErrMin= 1.36D-08
 ErrMax= 1.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-13 BMatP= 2.48D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.127D-04-0.185D-02 0.105D-01 0.114D-01 0.928D-02-0.840D-01
 Coeff-Com: -0.818D-01 0.789D-01 0.179D+00 0.285D-01-0.463D+00-0.988D+00
 Coeff-Com:  0.450D+00 0.185D+01
 Coeff:      0.127D-04-0.185D-02 0.105D-01 0.114D-01 0.928D-02-0.840D-01
 Coeff:     -0.818D-01 0.789D-01 0.179D+00 0.285D-01-0.463D+00-0.988D+00
 Coeff:      0.450D+00 0.185D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.58D-08 MaxDP=3.74D-06 DE= 7.64D-11 OVMax= 1.18D-06

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  4.67D-09    CP:  1.00D+00  1.08D+00  1.05D+00  6.69D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.94D+00  2.21D+00  3.00D+00  3.00D+00
 E= -3055.57375411315     Delta-E=       -0.000000000015 Rises=F Damp=F
 DIIS: error= 8.10D-09 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=13 EnMin= -3055.57375411321     IErMin=15 ErrMin= 8.10D-09
 ErrMax= 8.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.42D-14 BMatP= 1.71D-13
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.120D-04-0.811D-03 0.354D-02 0.459D-02 0.114D-01-0.104D-01
 Coeff-Com: -0.475D-01-0.418D-02 0.662D-01 0.806D-01 0.416D-01-0.623D+00
 Coeff-Com: -0.593D+00 0.873D+00 0.120D+01
 Coeff:      0.120D-04-0.811D-03 0.354D-02 0.459D-02 0.114D-01-0.104D-01
 Coeff:     -0.475D-01-0.418D-02 0.662D-01 0.806D-01 0.416D-01-0.623D+00
 Coeff:     -0.593D+00 0.873D+00 0.120D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=1.26D-08 MaxDP=2.11D-06 DE=-1.55D-11 OVMax= 9.70D-07

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  4.62D-09    CP:  1.00D+00  1.08D+00  1.05D+00  6.73D-01  2.22D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.51D+00
                    CP:  1.93D+00  2.46D+00  3.00D+00  3.00D+00  2.35D+00
 E= -3055.57375411319     Delta-E=       -0.000000000044 Rises=F Damp=F
 DIIS: error= 3.17D-09 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=13 EnMin= -3055.57375411321     IErMin=16 ErrMin= 3.17D-09
 ErrMax= 3.17D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-14 BMatP= 7.42D-14
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Large coefficients: NSaved= 16 BigCof=    0.00 CofMax=   10.00 Det=-8.98D-15
 Inversion failed.  Reducing to 15 matrices.
 Coeff-Com:  0.561D-03-0.352D-02-0.367D-02-0.434D-03 0.325D-01 0.254D-01
 Coeff-Com: -0.398D-01-0.559D-01 0.487D-02 0.213D+00 0.258D+00-0.353D+00
 Coeff-Com: -0.569D+00 0.320D+00 0.117D+01
 Coeff:      0.561D-03-0.352D-02-0.367D-02-0.434D-03 0.325D-01 0.254D-01
 Coeff:     -0.398D-01-0.559D-01 0.487D-02 0.213D+00 0.258D+00-0.353D+00
 Coeff:     -0.569D+00 0.320D+00 0.117D+01
 Gap=     0.335 Goal=   None    Shift=    0.000
 Gap=     0.292 Goal=   None    Shift=    0.000
 RMSDP=4.95D-09 MaxDP=8.88D-07 DE=-4.37D-11 OVMax= 4.99D-07

 Error on total polarization charges =  0.01384
 SCF Done:  E(UBHandHLYP) =  -3055.57375411     A.U. after   16 cycles
            NFock= 16  Conv=0.50D-08     -V/T= 2.0035
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7529 S= 0.5015
 <L.S>= 0.000000000000E+00
 KE= 3.044810230404D+03 PE=-1.226233295252D+04 EE= 3.630294487957D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7529,   after     0.7500
 Leave Link  502 at Fri Jul  8 18:04:57 2022, MaxMem=  1073741824 cpu:      5046.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   551
 NBasis=   552 NAE=    95 NBE=    94 NFC=     0 NFV=     0
 NROrb=    551 NOA=    95 NOB=    94 NVA=   456 NVB=   457

 **** Warning!!: The largest alpha MO coefficient is  0.11361228D+03


 **** Warning!!: The largest beta MO coefficient is  0.11799944D+03

 Leave Link  801 at Fri Jul  8 18:04:58 2022, MaxMem=  1073741824 cpu:         1.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    43.
 Will process     44 centers per pass.
 Leave Link 1101 at Fri Jul  8 18:04:59 2022, MaxMem=  1073741824 cpu:        17.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Fri Jul  8 18:05:00 2022, MaxMem=  1073741824 cpu:         1.8
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    43.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    1073741376.
 G2DrvN: will do    44 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     266
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Fri Jul  8 18:17:01 2022, MaxMem=  1073741824 cpu:     11514.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    1073740288 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 820000000 NMat= 132 IRICut=     330 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  132 NMatS0=    132 NMatT0=    0 NMatD0=  132 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   132 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    129 vectors produced by pass  0 Test12= 8.63D-14 1.00D-09 XBig12= 1.51D+02 2.17D+00.
 AX will form   129 AO Fock derivatives at one time.
    129 vectors produced by pass  1 Test12= 8.63D-14 1.00D-09 XBig12= 1.02D+01 3.47D-01.
    129 vectors produced by pass  2 Test12= 8.63D-14 1.00D-09 XBig12= 2.95D-01 1.43D-01.
    129 vectors produced by pass  3 Test12= 8.63D-14 1.00D-09 XBig12= 4.11D-03 5.61D-03.
    129 vectors produced by pass  4 Test12= 8.63D-14 1.00D-09 XBig12= 4.98D-05 5.97D-04.
    129 vectors produced by pass  5 Test12= 8.63D-14 1.00D-09 XBig12= 4.42D-07 5.77D-05.
    107 vectors produced by pass  6 Test12= 8.63D-14 1.00D-09 XBig12= 3.77D-09 3.68D-06.
     37 vectors produced by pass  7 Test12= 8.63D-14 1.00D-09 XBig12= 3.64D-11 3.88D-07.
      5 vectors produced by pass  8 Test12= 8.63D-14 1.00D-09 XBig12= 3.17D-13 2.74D-08.
      3 vectors produced by pass  9 Test12= 8.63D-14 1.00D-09 XBig12= 1.04D-14 6.15D-09.
      2 vectors produced by pass 10 Test12= 8.63D-14 1.00D-09 XBig12= 3.26D-15 5.43D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.13D-14
 Solved reduced A of dimension   928 with   132 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      218.36 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Jul  8 19:19:50 2022, MaxMem=  1073741824 cpu:     60202.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     266
 Leave Link  701 at Fri Jul  8 19:20:09 2022, MaxMem=  1073741824 cpu:       297.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Fri Jul  8 19:20:09 2022, MaxMem=  1073741824 cpu:         0.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Fri Jul  8 19:28:29 2022, MaxMem=  1073741824 cpu:      7986.5
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-5.35004656D+00 2.24748187D+00 2.46153336D+00
 Polarizability= 2.37448680D+02 4.46176246D+00 2.23219667D+02
                 2.81579918D+00 1.31001206D+00 1.94416857D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000891   -0.000001273    0.000004139
      2        6           0.000002385    0.000001340    0.000001726
      3        6          -0.000002185   -0.000004648   -0.000004583
      4        6          -0.000001965   -0.000002396   -0.000010822
      5        6           0.000001147    0.000004151   -0.000010812
      6        7           0.000000320    0.000005232   -0.000004786
      7        8          -0.000000713   -0.000003752    0.000009849
      8        8           0.000000190    0.000000833    0.000002161
      9        1          -0.000001958   -0.000004190   -0.000012680
     10        1          -0.000001165   -0.000004050   -0.000012165
     11        1          -0.000001456   -0.000004808   -0.000001470
     12        1          -0.000002544   -0.000008633   -0.000002725
     13        1           0.000000952    0.000006607   -0.000015050
     14        1           0.000001075    0.000006620   -0.000008301
     15        1           0.000001355    0.000002261    0.000003215
     16        1          -0.000000624   -0.000003983    0.000011200
     17        6           0.000000228    0.000003437   -0.000003446
     18        6           0.000000067   -0.000000698    0.000001255
     19        8           0.000000617    0.000004172   -0.000003470
     20        8           0.000000835    0.000003758   -0.000008827
     21        1           0.000001323    0.000005700   -0.000012102
     22        7           0.000000329    0.000000323    0.000007296
     23        6          -0.000000034   -0.000003096    0.000011947
     24        1           0.000001888    0.000004656    0.000008421
     25        6          -0.000000169   -0.000002223    0.000009933
     26        1           0.000000514   -0.000001180    0.000016660
     27        1          -0.000001609   -0.000007810    0.000012118
     28        6           0.000000165    0.000000365    0.000003057
     29        1           0.000001007    0.000000996    0.000013043
     30        1          -0.000001354   -0.000006437    0.000010334
     31        1           0.000001671    0.000005066    0.000002894
     32        1          -0.000000713   -0.000002091    0.000000027
     33        1          -0.000001740   -0.000005442    0.000000297
     34       29           0.000000477   -0.000000563    0.000005704
     35       17           0.000002763    0.000007254    0.000014148
     36        8          -0.000002162   -0.000009003    0.000001990
     37        8           0.000002699    0.000004633   -0.000011017
     38        1          -0.000003460   -0.000012235    0.000005185
     39        1          -0.000002751   -0.000009609   -0.000000996
     40        1           0.000002040    0.000007959   -0.000014965
     41        1           0.000000753    0.000005889   -0.000008933
     42        1          -0.000000081    0.000005433   -0.000006061
     43        1           0.000002772    0.000011441   -0.000003388
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016660 RMS     0.000005965
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 GSVD:  received Info=                   1 from GESDD.
 Leave Link  716 at Fri Jul  8 19:28:29 2022, MaxMem=  1073741824 cpu:         1.3
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000005972 RMS     0.000000780
 Search for a local minimum.
 Step number  18 out of a maximum of  258
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .78044D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Second derivative matrix not updated -- analytic derivatives used.
 DE=  1.63D-07 DEPred=-2.90D-08 R=-5.62D+00
 Trust test=-5.62D+00 RLast= 6.61D-03 DXMaxT set to 2.12D-01
 ITU= -1  1  1 -1  1  1  0  1  0  0 -1  0 -1  1  0 -1  1  0
     Eigenvalues ---    0.00042   0.00047   0.00074   0.00083   0.00224
     Eigenvalues ---    0.00273   0.00321   0.00390   0.00394   0.00585
     Eigenvalues ---    0.00661   0.00760   0.00818   0.01097   0.01277
     Eigenvalues ---    0.01373   0.01414   0.01583   0.01850   0.01922
     Eigenvalues ---    0.01977   0.02070   0.02215   0.02536   0.02725
     Eigenvalues ---    0.03248   0.03313   0.03772   0.04109   0.04133
     Eigenvalues ---    0.04168   0.04219   0.04230   0.04332   0.04383
     Eigenvalues ---    0.04423   0.04482   0.04570   0.04594   0.04691
     Eigenvalues ---    0.04842   0.05105   0.05158   0.05319   0.05324
     Eigenvalues ---    0.05439   0.05498   0.05820   0.06205   0.06242
     Eigenvalues ---    0.06384   0.06456   0.06691   0.06743   0.06866
     Eigenvalues ---    0.07022   0.07159   0.07279   0.07564   0.08184
     Eigenvalues ---    0.08358   0.09224   0.09627   0.09809   0.10255
     Eigenvalues ---    0.10317   0.10480   0.10603   0.11364   0.12720
     Eigenvalues ---    0.13379   0.14229   0.15705   0.16999   0.17414
     Eigenvalues ---    0.19967   0.21352   0.22220   0.23370   0.23803
     Eigenvalues ---    0.24470   0.25114   0.25430   0.25855   0.26284
     Eigenvalues ---    0.26795   0.28703   0.29136   0.30201   0.30999
     Eigenvalues ---    0.32095   0.32597   0.33927   0.35478   0.35699
     Eigenvalues ---    0.36001   0.36017   0.36105   0.36414   0.36476
     Eigenvalues ---    0.36678   0.36848   0.36930   0.36964   0.37029
     Eigenvalues ---    0.37157   0.37323   0.37655   0.39942   0.45579
     Eigenvalues ---    0.46551   0.46681   0.53177   0.54019   0.54307
     Eigenvalues ---    0.55348   0.55636   0.56515   0.56845   0.57904
     Eigenvalues ---    0.87364   0.89869   1.65665
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-3.34359371D-10.
 NNeg= 0 NP= 5 Switch=  2.50D-03 Rises=F DC= -3.87D-06 SmlDif=  1.00D-05
 RMS Error=  0.3200140650D-05 NUsed= 5 EDIIS=F
 DidBck=F Rises=F RFO-DIIS coefs:    1.06248   -0.00573   -0.05324   -0.00565    0.00214
 Iteration  1 RMS(Cart)=  0.00019831 RMS(Int)=  0.00000006
 Iteration  2 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000006
 ITry= 1 IFail=0 DXMaxC= 9.83D-04 DCOld= 1.00D+10 DXMaxT= 2.12D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.84277   0.00000   0.00000   0.00000   0.00000   2.84277
    R2        2.45390   0.00000   0.00000   0.00000   0.00000   2.45390
    R3        2.30051   0.00000   0.00000   0.00000   0.00000   2.30051
    R4        2.93971   0.00000   0.00000   0.00000   0.00000   2.93971
    R5        2.81403   0.00000   0.00000   0.00000   0.00000   2.81402
    R6        2.04834   0.00000   0.00000   0.00000   0.00000   2.04834
    R7        2.89713   0.00000   0.00000   0.00000   0.00000   2.89714
    R8        2.04581   0.00000   0.00000   0.00000   0.00000   2.04581
    R9        2.04760   0.00000   0.00000   0.00000   0.00000   2.04760
   R10        2.86280   0.00000   0.00000   0.00000   0.00000   2.86280
   R11        2.04641   0.00000   0.00000   0.00000   0.00000   2.04641
   R12        2.05113   0.00000   0.00000   0.00000   0.00000   2.05113
   R13        2.83238   0.00000   0.00000   0.00000   0.00000   2.83238
   R14        2.04327   0.00000   0.00000   0.00000   0.00000   2.04327
   R15        2.04669   0.00000   0.00000   0.00000   0.00000   2.04669
   R16        1.96388   0.00000   0.00000   0.00000   0.00000   1.96388
   R17        1.91606   0.00000   0.00000   0.00000   0.00000   1.91606
   R18        1.81681   0.00000   0.00000   0.00000   0.00000   1.81681
   R19        3.79361   0.00000   0.00000   0.00000   0.00000   3.79361
   R20        2.83337   0.00000   0.00000   0.00000   0.00000   2.83337
   R21        2.30099   0.00000   0.00000   0.00000   0.00000   2.30099
   R22        2.46429   0.00000   0.00000   0.00000   0.00000   2.46428
   R23        2.78378   0.00000   0.00000   0.00000   0.00000   2.78379
   R24        2.88145   0.00000   0.00000   0.00000   0.00000   2.88145
   R25        2.05897   0.00000   0.00000   0.00000   0.00000   2.05897
   R26        1.82053   0.00000   0.00000   0.00000   0.00000   1.82053
   R27        2.80262   0.00000   0.00000   0.00000   0.00000   2.80262
   R28        1.91742   0.00000   0.00000   0.00000   0.00000   1.91742
   R29        3.79538   0.00000   0.00000   0.00000   0.00000   3.79538
   R30        2.91786   0.00000   0.00000   0.00000   0.00000   2.91786
   R31        2.04436   0.00000   0.00000   0.00000   0.00000   2.04436
   R32        2.04814   0.00000   0.00000   0.00000   0.00000   2.04814
   R33        2.92163   0.00000   0.00000   0.00000   0.00000   2.92163
   R34        2.04858   0.00000   0.00000   0.00000   0.00000   2.04858
   R35        2.04863   0.00000   0.00000   0.00000   0.00000   2.04863
   R36        2.05204   0.00000   0.00000   0.00000   0.00000   2.05204
   R37        2.04633   0.00000   0.00000   0.00000   0.00000   2.04633
   R38        4.26142   0.00000   0.00000   0.00000   0.00000   4.26142
   R39        3.87282   0.00000   0.00000   0.00000  -0.00001   3.87281
   R40        1.81199   0.00000   0.00000   0.00000   0.00000   1.81199
   R41        1.81153   0.00000   0.00000   0.00000   0.00000   1.81154
   R42        1.80593   0.00000   0.00000   0.00000   0.00000   1.80593
   R43        1.81878   0.00000   0.00000   0.00000   0.00000   1.81879
   R44        3.31447   0.00000  -0.00005  -0.00003  -0.00007   3.31440
    A1        2.06796   0.00000   0.00000   0.00000   0.00000   2.06796
    A2        2.11602   0.00000   0.00000   0.00000   0.00000   2.11601
    A3        2.09883   0.00000   0.00000   0.00000   0.00000   2.09883
    A4        1.97944   0.00000  -0.00001  -0.00001  -0.00002   1.97942
    A5        1.93423   0.00000   0.00000   0.00000   0.00000   1.93423
    A6        1.89506   0.00000   0.00001   0.00001   0.00001   1.89507
    A7        1.84074   0.00000   0.00001   0.00000   0.00000   1.84074
    A8        1.93229   0.00000   0.00000   0.00000   0.00000   1.93229
    A9        1.87954   0.00000   0.00000   0.00000   0.00000   1.87955
   A10        1.83041   0.00000   0.00000   0.00000   0.00000   1.83041
   A11        1.89581   0.00000   0.00000   0.00000   0.00000   1.89581
   A12        1.95318   0.00000   0.00000   0.00000   0.00000   1.95318
   A13        1.94719   0.00000   0.00000   0.00001   0.00000   1.94719
   A14        1.95300   0.00000   0.00000   0.00000  -0.00001   1.95300
   A15        1.88417   0.00000   0.00000   0.00000   0.00000   1.88417
   A16        1.82076   0.00000   0.00000   0.00001   0.00001   1.82078
   A17        1.95478   0.00000  -0.00001   0.00000   0.00000   1.95478
   A18        1.93267   0.00000   0.00001  -0.00001   0.00000   1.93267
   A19        1.94655   0.00000  -0.00001   0.00000  -0.00001   1.94655
   A20        1.92014   0.00000   0.00000  -0.00001   0.00000   1.92014
   A21        1.88893   0.00000  -0.00001   0.00000   0.00000   1.88893
   A22        1.78511   0.00000   0.00001   0.00000   0.00001   1.78512
   A23        2.01003   0.00000  -0.00001   0.00000  -0.00001   2.01001
   A24        1.96424   0.00000   0.00000   0.00001   0.00001   1.96425
   A25        1.89708   0.00000   0.00000   0.00000   0.00000   1.89708
   A26        1.88172   0.00000  -0.00001   0.00000  -0.00001   1.88172
   A27        1.91631   0.00000   0.00000   0.00000   0.00000   1.91631
   A28        1.85536   0.00000   0.00000   0.00000  -0.00001   1.85535
   A29        1.96728   0.00000   0.00002   0.00000   0.00001   1.96729
   A30        1.94630   0.00000   0.00000   0.00001   0.00000   1.94630
   A31        1.88657   0.00000   0.00002  -0.00001   0.00001   1.88658
   A32        1.95427   0.00000  -0.00001   0.00000  -0.00001   1.95426
   A33        1.85500   0.00000  -0.00002   0.00001  -0.00001   1.85499
   A34        2.00729   0.00000   0.00000   0.00000   0.00000   2.00729
   A35        2.31826   0.00000  -0.00001   0.00002   0.00001   2.31827
   A36        2.10852   0.00000   0.00000   0.00000   0.00000   2.10852
   A37        2.00590   0.00000   0.00000   0.00000   0.00000   2.00590
   A38        2.16773   0.00000   0.00000   0.00000   0.00000   2.16773
   A39        1.90432   0.00000   0.00000   0.00001   0.00000   1.90432
   A40        2.11161   0.00000   0.00000   0.00000   0.00000   2.11161
   A41        1.82992   0.00000   0.00000  -0.00001  -0.00001   1.82991
   A42        1.82725   0.00000   0.00000   0.00001   0.00001   1.82726
   A43        1.86909   0.00000   0.00000  -0.00001  -0.00001   1.86908
   A44        1.91063   0.00000   0.00000   0.00000  -0.00001   1.91062
   A45        1.93744   0.00000   0.00000  -0.00001  -0.00001   1.93744
   A46        1.79652   0.00000   0.00000  -0.00001   0.00000   1.79651
   A47        1.87714   0.00000   0.00000   0.00001   0.00001   1.87715
   A48        1.95707   0.00000   0.00000   0.00000  -0.00001   1.95707
   A49        1.85358   0.00000   0.00000   0.00000   0.00001   1.85359
   A50        2.21500   0.00000  -0.00001  -0.00001  -0.00002   2.21498
   A51        1.74211   0.00000   0.00001   0.00001   0.00002   1.74213
   A52        1.83281   0.00000   0.00000   0.00000   0.00000   1.83282
   A53        1.90848   0.00000   0.00000   0.00001   0.00000   1.90849
   A54        1.88826   0.00000   0.00000   0.00000   0.00000   1.88826
   A55        1.99101   0.00000   0.00000   0.00000   0.00000   1.99101
   A56        1.94461   0.00000   0.00000   0.00000   0.00000   1.94461
   A57        1.89537   0.00000   0.00000   0.00000   0.00000   1.89537
   A58        1.84378   0.00000   0.00000   0.00000   0.00000   1.84377
   A59        1.93854   0.00000   0.00000   0.00000   0.00000   1.93854
   A60        1.92567   0.00000   0.00000   0.00000   0.00000   1.92567
   A61        1.93233   0.00000   0.00000   0.00000   0.00000   1.93232
   A62        1.94558   0.00000   0.00000   0.00001   0.00000   1.94559
   A63        1.87885   0.00000   0.00000   0.00000   0.00000   1.87885
   A64        1.78767   0.00000   0.00000   0.00000   0.00000   1.78767
   A65        1.92520   0.00000   0.00000   0.00001   0.00001   1.92521
   A66        1.95152   0.00000   0.00000  -0.00001  -0.00001   1.95152
   A67        1.94051   0.00000   0.00000   0.00000   0.00000   1.94051
   A68        1.97199   0.00000   0.00000   0.00000   0.00000   1.97199
   A69        1.88650   0.00000   0.00000   0.00000   0.00000   1.88650
   A70        2.81577   0.00000   0.00003   0.00000   0.00002   2.81579
   A71        1.63909   0.00000   0.00000   0.00001   0.00001   1.63911
   A72        1.53261   0.00000  -0.00002  -0.00001  -0.00003   1.53258
   A73        1.64248   0.00000   0.00000   0.00001   0.00000   1.64248
   A74        1.59258   0.00000  -0.00001  -0.00001  -0.00002   1.59256
   A75        2.74514   0.00000   0.00005   0.00002   0.00007   2.74521
   A76        2.06665   0.00000   0.00000  -0.00001  -0.00001   2.06663
   A77        2.06354   0.00000  -0.00001  -0.00001  -0.00002   2.06352
   A78        1.86569   0.00000   0.00000   0.00000   0.00000   1.86569
   A79        1.86451   0.00000   0.00000   0.00000   0.00000   1.86451
   A80        2.11615   0.00000   0.00001  -0.00002  -0.00001   2.11614
   A81        2.00107   0.00000   0.00005  -0.00001   0.00004   2.00111
   A82        2.81870  -0.00001  -0.00003   0.00001  -0.00001   2.81869
    D1        1.28985   0.00000   0.00001   0.00002   0.00002   1.28987
    D2       -2.92689   0.00000   0.00001   0.00001   0.00002  -2.92688
    D3       -0.86589   0.00000   0.00001   0.00001   0.00003  -0.86586
    D4       -1.82209   0.00000   0.00002   0.00002   0.00004  -1.82205
    D5        0.24435   0.00000   0.00002   0.00001   0.00003   0.24438
    D6        2.30536   0.00000   0.00003   0.00002   0.00004   2.30540
    D7        0.06518   0.00000  -0.00001   0.00001   0.00000   0.06518
    D8       -3.10576   0.00000  -0.00002   0.00001  -0.00002  -3.10578
    D9       -3.00328   0.00000  -0.00008  -0.00009  -0.00016  -3.00344
   D10        0.16848   0.00000  -0.00006  -0.00008  -0.00014   0.16834
   D11        2.11501   0.00000   0.00003   0.00004   0.00007   2.11508
   D12       -2.08435   0.00000   0.00003   0.00005   0.00008  -2.08427
   D13       -0.00588   0.00000   0.00003   0.00005   0.00008  -0.00580
   D14       -0.00469   0.00000   0.00003   0.00005   0.00008  -0.00461
   D15        2.07914   0.00000   0.00003   0.00006   0.00009   2.07923
   D16       -2.12557   0.00000   0.00003   0.00006   0.00009  -2.12549
   D17       -2.03297   0.00000   0.00003   0.00005   0.00008  -2.03289
   D18        0.05086   0.00000   0.00003   0.00006   0.00008   0.05094
   D19        2.12933   0.00000   0.00002   0.00006   0.00008   2.12941
   D20       -2.57523   0.00000   0.00000  -0.00003  -0.00003  -2.57526
   D21       -0.51148   0.00000   0.00004  -0.00005  -0.00001  -0.51149
   D22        1.57345   0.00000   0.00002  -0.00004  -0.00001   1.57343
   D23       -0.42644   0.00000  -0.00001  -0.00004  -0.00005  -0.42649
   D24        1.63731   0.00000   0.00003  -0.00006  -0.00003   1.63728
   D25       -2.56095   0.00000   0.00001  -0.00005  -0.00003  -2.56099
   D26        1.63753   0.00000  -0.00001  -0.00004  -0.00005   1.63749
   D27       -2.58190   0.00000   0.00003  -0.00006  -0.00002  -2.58193
   D28       -0.49697   0.00000   0.00001  -0.00004  -0.00003  -0.49701
   D29        0.42506   0.00000  -0.00004  -0.00004  -0.00008   0.42497
   D30        2.53295   0.00000  -0.00005  -0.00004  -0.00008   2.53287
   D31       -1.63998   0.00000  -0.00005  -0.00004  -0.00009  -1.64007
   D32       -1.62401   0.00000  -0.00004  -0.00005  -0.00009  -1.62410
   D33        0.48389   0.00000  -0.00005  -0.00004  -0.00009   0.48380
   D34        2.59414   0.00000  -0.00006  -0.00004  -0.00010   2.59405
   D35        2.54606   0.00000  -0.00004  -0.00005  -0.00008   2.54597
   D36       -1.62923   0.00000  -0.00005  -0.00004  -0.00009  -1.62932
   D37        0.48102   0.00000  -0.00005  -0.00004  -0.00009   0.48093
   D38       -0.68279   0.00000   0.00003   0.00002   0.00005  -0.68274
   D39       -2.73688   0.00000   0.00003   0.00002   0.00005  -2.73683
   D40        1.33178   0.00000   0.00003   0.00002   0.00005   1.33184
   D41       -2.79617   0.00000   0.00004   0.00001   0.00005  -2.79612
   D42        1.43293   0.00000   0.00003   0.00002   0.00005   1.43298
   D43       -0.78160   0.00000   0.00004   0.00001   0.00005  -0.78154
   D44        1.39080   0.00000   0.00005   0.00001   0.00006   1.39086
   D45       -0.66329   0.00000   0.00005   0.00002   0.00006  -0.66323
   D46       -2.87782   0.00000   0.00005   0.00001   0.00007  -2.87775
   D47        0.69401   0.00000  -0.00002   0.00001   0.00000   0.69401
   D48       -1.42228   0.00000  -0.00005   0.00002  -0.00002  -1.42231
   D49        2.82346   0.00000  -0.00003   0.00002  -0.00001   2.82345
   D50        2.82706   0.00000  -0.00002   0.00001  -0.00001   2.82705
   D51        0.71076   0.00000  -0.00005   0.00002  -0.00003   0.71073
   D52       -1.32668   0.00000  -0.00003   0.00002  -0.00002  -1.32669
   D53       -1.37978   0.00000  -0.00002   0.00001  -0.00002  -1.37980
   D54        2.78711   0.00000  -0.00005   0.00002  -0.00004   2.78707
   D55        0.74967   0.00000  -0.00004   0.00001  -0.00002   0.74965
   D56       -2.57729   0.00000  -0.00038   0.00014  -0.00024  -2.57753
   D57       -0.53193   0.00000  -0.00036   0.00013  -0.00023  -0.53216
   D58        1.56882   0.00000  -0.00037   0.00013  -0.00024   1.56858
   D59       -3.11662   0.00000   0.00004   0.00011   0.00015  -3.11647
   D60        1.15488   0.00000   0.00001   0.00005   0.00006   1.15494
   D61       -1.59082   0.00000  -0.00004   0.00003  -0.00001  -1.59082
   D62        0.45205   0.00000   0.00006   0.00000   0.00007   0.45211
   D63        2.57110   0.00000   0.00006   0.00002   0.00008   2.57118
   D64       -1.54517   0.00000   0.00006   0.00001   0.00007  -1.54510
   D65       -2.73629   0.00000   0.00007  -0.00001   0.00006  -2.73624
   D66       -0.61724   0.00000   0.00007   0.00001   0.00007  -0.61717
   D67        1.54968   0.00000   0.00007   0.00000   0.00006   1.54974
   D68       -3.08171   0.00000  -0.00001   0.00002   0.00000  -3.08171
   D69        0.01133   0.00000  -0.00001   0.00001  -0.00001   0.01133
   D70        3.07183   0.00000   0.00000   0.00001   0.00000   3.07183
   D71        1.11889   0.00000  -0.00001   0.00000  -0.00001   1.11888
   D72       -0.77940   0.00000  -0.00002  -0.00001  -0.00003  -0.77943
   D73        0.78800   0.00000  -0.00001   0.00000  -0.00001   0.78799
   D74       -1.16494   0.00000  -0.00001  -0.00001  -0.00002  -1.16496
   D75       -3.06323   0.00000  -0.00002  -0.00002  -0.00004  -3.06327
   D76       -1.23967   0.00000  -0.00001   0.00000   0.00000  -1.23968
   D77        3.09057   0.00000  -0.00001   0.00000  -0.00002   3.09056
   D78        1.19228   0.00000  -0.00002  -0.00002  -0.00004   1.19225
   D79       -2.76944   0.00000   0.00000   0.00002   0.00002  -2.76942
   D80       -0.70247   0.00000   0.00000   0.00003   0.00002  -0.70244
   D81        1.39737   0.00000   0.00000   0.00002   0.00002   1.39739
   D82       -0.61357   0.00000   0.00000   0.00004   0.00003  -0.61354
   D83        1.45340   0.00000   0.00000   0.00004   0.00004   1.45344
   D84       -2.72995   0.00000   0.00000   0.00004   0.00004  -2.72991
   D85        1.38513   0.00000   0.00000   0.00003   0.00003   1.38516
   D86       -2.83108   0.00000   0.00000   0.00004   0.00003  -2.83105
   D87       -0.73125   0.00000   0.00000   0.00003   0.00003  -0.73122
   D88       -0.63333   0.00000   0.00002  -0.00004  -0.00002  -0.63335
   D89       -2.77673   0.00000   0.00002  -0.00004  -0.00002  -2.77675
   D90        1.44507   0.00000   0.00002  -0.00004  -0.00002   1.44505
   D91        1.33696   0.00000   0.00002  -0.00003  -0.00001   1.33695
   D92       -0.80644   0.00000   0.00002  -0.00003  -0.00001  -0.80645
   D93       -2.86783   0.00000   0.00002  -0.00003  -0.00001  -2.86784
   D94       -2.91952   0.00000   0.00002  -0.00001   0.00001  -2.91951
   D95        1.22027   0.00000   0.00002  -0.00002   0.00001   1.22027
   D96       -0.84112   0.00000   0.00003  -0.00002   0.00001  -0.84112
   D97        0.57020   0.00000  -0.00012  -0.00012  -0.00025   0.56996
   D98        2.58138   0.00000  -0.00008  -0.00007  -0.00015   2.58123
   D99       -0.94576   0.00000  -0.00004  -0.00004  -0.00008  -0.94584
   D100       2.79410   0.00000  -0.00013  -0.00015  -0.00028   2.79382
   D101      -1.47791   0.00000  -0.00009  -0.00009  -0.00018  -1.47810
   D102       1.27814   0.00000  -0.00005  -0.00007  -0.00012   1.27802
   D103      -1.41294   0.00000  -0.00013  -0.00014  -0.00026  -1.41321
   D104       0.59823   0.00000  -0.00009  -0.00008  -0.00017   0.59806
   D105      -2.92890   0.00000  -0.00004  -0.00006  -0.00010  -2.92900
   D106       0.24959   0.00000  -0.00002   0.00006   0.00004   0.24963
   D107      -1.84653   0.00000  -0.00002   0.00007   0.00005  -1.84648
   D108       2.35459   0.00000  -0.00002   0.00007   0.00005   2.35464
   D109       2.33883   0.00000  -0.00002   0.00007   0.00005   2.33888
   D110       0.24272   0.00000  -0.00002   0.00007   0.00005   0.24277
   D111      -1.83935   0.00000  -0.00002   0.00007   0.00005  -1.83930
   D112      -1.79063   0.00000  -0.00002   0.00007   0.00005  -1.79058
   D113       2.39645   0.00000  -0.00002   0.00007   0.00005   2.39650
   D114       0.31438   0.00000  -0.00002   0.00007   0.00005   0.31443
   D115       0.21443   0.00000   0.00001  -0.00006  -0.00005   0.21438
   D116      -1.84169   0.00000   0.00001  -0.00007  -0.00006  -1.84175
   D117       2.31669   0.00000   0.00001  -0.00006  -0.00005   2.31664
   D118       2.31461   0.00000   0.00002  -0.00007  -0.00005   2.31456
   D119       0.25849   0.00000   0.00002  -0.00008  -0.00006   0.25843
   D120      -1.86631   0.00000   0.00002  -0.00007  -0.00006  -1.86637
   D121      -1.87752   0.00000   0.00002  -0.00007  -0.00005  -1.87758
   D122       2.34954   0.00000   0.00002  -0.00007  -0.00006   2.34948
   D123       0.22473   0.00000   0.00002  -0.00007  -0.00005   0.22468
   D124       1.97752   0.00000  -0.00005  -0.00008  -0.00013   1.97739
   D125      -0.32142   0.00000  -0.00003  -0.00006  -0.00009  -0.32150
   D126      -1.48963   0.00000  -0.00002  -0.00008  -0.00010  -1.48974
   D127       2.49461   0.00000   0.00000  -0.00006  -0.00006   2.49455
   D128       0.32102   0.00000  -0.00002  -0.00008  -0.00009   0.32093
   D129      -1.97792   0.00000   0.00001  -0.00006  -0.00005  -1.97797
   D130      -2.39659   0.00000  -0.00007   0.00004  -0.00003  -2.39662
   D131      -0.54454   0.00000   0.00025   0.00003   0.00029  -0.54425
   D132      -2.82429   0.00000   0.00018   0.00007   0.00025  -2.82404
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000983     0.001800     YES
 RMS     Displacement     0.000198     0.001200     YES
 Predicted change in Energy=-1.296592D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5043         -DE/DX =    0.0                 !
 ! R2    R(1,7)                  1.2985         -DE/DX =    0.0                 !
 ! R3    R(1,8)                  1.2174         -DE/DX =    0.0                 !
 ! R4    R(2,3)                  1.5556         -DE/DX =    0.0                 !
 ! R5    R(2,6)                  1.4891         -DE/DX =    0.0                 !
 ! R6    R(2,15)                 1.0839         -DE/DX =    0.0                 !
 ! R7    R(3,4)                  1.5331         -DE/DX =    0.0                 !
 ! R8    R(3,11)                 1.0826         -DE/DX =    0.0                 !
 ! R9    R(3,12)                 1.0835         -DE/DX =    0.0                 !
 ! R10   R(4,5)                  1.5149         -DE/DX =    0.0                 !
 ! R11   R(4,9)                  1.0829         -DE/DX =    0.0                 !
 ! R12   R(4,10)                 1.0854         -DE/DX =    0.0                 !
 ! R13   R(5,6)                  1.4988         -DE/DX =    0.0                 !
 ! R14   R(5,13)                 1.0813         -DE/DX =    0.0                 !
 ! R15   R(5,14)                 1.0831         -DE/DX =    0.0                 !
 ! R16   R(6,42)                 1.0392         -DE/DX =    0.0                 !
 ! R17   R(6,43)                 1.0139         -DE/DX =    0.0                 !
 ! R18   R(7,16)                 0.9614         -DE/DX =    0.0                 !
 ! R19   R(8,34)                 2.0075         -DE/DX =    0.0                 !
 ! R20   R(17,18)                1.4994         -DE/DX =    0.0                 !
 ! R21   R(17,19)                1.2176         -DE/DX =    0.0                 !
 ! R22   R(17,20)                1.304          -DE/DX =    0.0                 !
 ! R23   R(18,22)                1.4731         -DE/DX =    0.0                 !
 ! R24   R(18,28)                1.5248         -DE/DX =    0.0                 !
 ! R25   R(18,33)                1.0896         -DE/DX =    0.0                 !
 ! R26   R(20,21)                0.9634         -DE/DX =    0.0                 !
 ! R27   R(22,23)                1.4831         -DE/DX =    0.0                 !
 ! R28   R(22,24)                1.0147         -DE/DX =    0.0                 !
 ! R29   R(22,34)                2.0084         -DE/DX =    0.0                 !
 ! R30   R(23,25)                1.5441         -DE/DX =    0.0                 !
 ! R31   R(23,26)                1.0818         -DE/DX =    0.0                 !
 ! R32   R(23,27)                1.0838         -DE/DX =    0.0                 !
 ! R33   R(25,28)                1.5461         -DE/DX =    0.0                 !
 ! R34   R(25,29)                1.0841         -DE/DX =    0.0                 !
 ! R35   R(25,30)                1.0841         -DE/DX =    0.0                 !
 ! R36   R(28,31)                1.0859         -DE/DX =    0.0                 !
 ! R37   R(28,32)                1.0829         -DE/DX =    0.0                 !
 ! R38   R(34,35)                2.255          -DE/DX =    0.0                 !
 ! R39   R(34,36)                2.0494         -DE/DX =    0.0                 !
 ! R40   R(36,38)                0.9589         -DE/DX =    0.0                 !
 ! R41   R(36,39)                0.9586         -DE/DX =    0.0                 !
 ! R42   R(37,40)                0.9557         -DE/DX =    0.0                 !
 ! R43   R(37,41)                0.9625         -DE/DX =    0.0                 !
 ! R44   R(37,42)                1.7539         -DE/DX =    0.0                 !
 ! A1    A(2,1,7)              118.4853         -DE/DX =    0.0                 !
 ! A2    A(2,1,8)              121.2388         -DE/DX =    0.0                 !
 ! A3    A(7,1,8)              120.254          -DE/DX =    0.0                 !
 ! A4    A(1,2,3)              113.4136         -DE/DX =    0.0                 !
 ! A5    A(1,2,6)              110.8229         -DE/DX =    0.0                 !
 ! A6    A(1,2,15)             108.5788         -DE/DX =    0.0                 !
 ! A7    A(3,2,6)              105.4666         -DE/DX =    0.0                 !
 ! A8    A(3,2,15)             110.7123         -DE/DX =    0.0                 !
 ! A9    A(6,2,15)             107.69           -DE/DX =    0.0                 !
 ! A10   A(2,3,4)              104.8746         -DE/DX =    0.0                 !
 ! A11   A(2,3,11)             108.6219         -DE/DX =    0.0                 !
 ! A12   A(2,3,12)             111.909          -DE/DX =    0.0                 !
 ! A13   A(4,3,11)             111.5657         -DE/DX =    0.0                 !
 ! A14   A(4,3,12)             111.8989         -DE/DX =    0.0                 !
 ! A15   A(11,3,12)            107.9551         -DE/DX =    0.0                 !
 ! A16   A(3,4,5)              104.3221         -DE/DX =    0.0                 !
 ! A17   A(3,4,9)              112.0006         -DE/DX =    0.0                 !
 ! A18   A(3,4,10)             110.7336         -DE/DX =    0.0                 !
 ! A19   A(5,4,9)              111.5292         -DE/DX =    0.0                 !
 ! A20   A(5,4,10)             110.0157         -DE/DX =    0.0                 !
 ! A21   A(9,4,10)             108.2278         -DE/DX =    0.0                 !
 ! A22   A(4,5,6)              102.2794         -DE/DX =    0.0                 !
 ! A23   A(4,5,13)             115.166          -DE/DX =    0.0                 !
 ! A24   A(4,5,14)             112.5428         -DE/DX =    0.0                 !
 ! A25   A(6,5,13)             108.6947         -DE/DX =    0.0                 !
 ! A26   A(6,5,14)             107.8147         -DE/DX =    0.0                 !
 ! A27   A(13,5,14)            109.7965         -DE/DX =    0.0                 !
 ! A28   A(2,6,5)              106.3042         -DE/DX =    0.0                 !
 ! A29   A(2,6,42)             112.7167         -DE/DX =    0.0                 !
 ! A30   A(2,6,43)             111.5148         -DE/DX =    0.0                 !
 ! A31   A(5,6,42)             108.0924         -DE/DX =    0.0                 !
 ! A32   A(5,6,43)             111.9717         -DE/DX =    0.0                 !
 ! A33   A(42,6,43)            106.2838         -DE/DX =    0.0                 !
 ! A34   A(1,7,16)             115.0093         -DE/DX =    0.0                 !
 ! A35   A(1,8,34)             132.8265         -DE/DX =    0.0                 !
 ! A36   A(18,17,19)           120.8093         -DE/DX =    0.0                 !
 ! A37   A(18,17,20)           114.9297         -DE/DX =    0.0                 !
 ! A38   A(19,17,20)           124.202          -DE/DX =    0.0                 !
 ! A39   A(17,18,22)           109.1095         -DE/DX =    0.0                 !
 ! A40   A(17,18,28)           120.9863         -DE/DX =    0.0                 !
 ! A41   A(17,18,33)           104.8467         -DE/DX =    0.0                 !
 ! A42   A(22,18,28)           104.6938         -DE/DX =    0.0                 !
 ! A43   A(22,18,33)           107.091          -DE/DX =    0.0                 !
 ! A44   A(28,18,33)           109.4709         -DE/DX =    0.0                 !
 ! A45   A(17,20,21)           111.0073         -DE/DX =    0.0                 !
 ! A46   A(18,22,23)           102.9328         -DE/DX =    0.0                 !
 ! A47   A(18,22,24)           107.5522         -DE/DX =    0.0                 !
 ! A48   A(18,22,34)           112.132          -DE/DX =    0.0                 !
 ! A49   A(23,22,24)           106.2026         -DE/DX =    0.0                 !
 ! A50   A(23,22,34)           126.9101         -DE/DX =    0.0                 !
 ! A51   A(24,22,34)            99.8157         -DE/DX =    0.0                 !
 ! A52   A(22,23,25)           105.0125         -DE/DX =    0.0                 !
 ! A53   A(22,23,26)           109.348          -DE/DX =    0.0                 !
 ! A54   A(22,23,27)           108.1896         -DE/DX =    0.0                 !
 ! A55   A(25,23,26)           114.0766         -DE/DX =    0.0                 !
 ! A56   A(25,23,27)           111.418          -DE/DX =    0.0                 !
 ! A57   A(26,23,27)           108.5967         -DE/DX =    0.0                 !
 ! A58   A(23,25,28)           105.6405         -DE/DX =    0.0                 !
 ! A59   A(23,25,29)           111.0701         -DE/DX =    0.0                 !
 ! A60   A(23,25,30)           110.3329         -DE/DX =    0.0                 !
 ! A61   A(28,25,29)           110.7142         -DE/DX =    0.0                 !
 ! A62   A(28,25,30)           111.4738         -DE/DX =    0.0                 !
 ! A63   A(29,25,30)           107.6502         -DE/DX =    0.0                 !
 ! A64   A(18,28,25)           102.4259         -DE/DX =    0.0                 !
 ! A65   A(18,28,31)           110.306          -DE/DX =    0.0                 !
 ! A66   A(18,28,32)           111.8139         -DE/DX =    0.0                 !
 ! A67   A(25,28,31)           111.183          -DE/DX =    0.0                 !
 ! A68   A(25,28,32)           112.9865         -DE/DX =    0.0                 !
 ! A69   A(31,28,32)           108.0887         -DE/DX =    0.0                 !
 ! A70   A(8,34,22)            161.3316         -DE/DX =    0.0                 !
 ! A71   A(8,34,35)             93.9132         -DE/DX =    0.0                 !
 ! A72   A(8,34,36)             87.8121         -DE/DX =    0.0                 !
 ! A73   A(22,34,35)            94.1071         -DE/DX =    0.0                 !
 ! A74   A(22,34,36)            91.2482         -DE/DX =    0.0                 !
 ! A75   A(35,34,36)           157.2848         -DE/DX =    0.0                 !
 ! A76   A(34,36,38)           118.41           -DE/DX =    0.0                 !
 ! A77   A(34,36,39)           118.2322         -DE/DX =    0.0                 !
 ! A78   A(38,36,39)           106.8962         -DE/DX =    0.0                 !
 ! A79   A(40,37,41)           106.8283         -DE/DX =    0.0                 !
 ! A80   A(40,37,42)           121.2464         -DE/DX =    0.0                 !
 ! A81   A(41,37,42)           114.6528         -DE/DX =    0.0                 !
 ! A82   A(6,42,37)            161.4999         -DE/DX =    0.0                 !
 ! D1    D(7,1,2,3)             73.9029         -DE/DX =    0.0                 !
 ! D2    D(7,1,2,6)           -167.6986         -DE/DX =    0.0                 !
 ! D3    D(7,1,2,15)           -49.6117         -DE/DX =    0.0                 !
 ! D4    D(8,1,2,3)           -104.3983         -DE/DX =    0.0                 !
 ! D5    D(8,1,2,6)             14.0002         -DE/DX =    0.0                 !
 ! D6    D(8,1,2,15)           132.0871         -DE/DX =    0.0                 !
 ! D7    D(2,1,7,16)             3.7344         -DE/DX =    0.0                 !
 ! D8    D(8,1,7,16)          -177.9471         -DE/DX =    0.0                 !
 ! D9    D(2,1,8,34)          -172.0751         -DE/DX =    0.0                 !
 ! D10   D(7,1,8,34)             9.6535         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,4)            121.181          -DE/DX =    0.0                 !
 ! D12   D(1,2,3,11)          -119.4243         -DE/DX =    0.0                 !
 ! D13   D(1,2,3,12)            -0.3368         -DE/DX =    0.0                 !
 ! D14   D(6,2,3,4)             -0.2687         -DE/DX =    0.0                 !
 ! D15   D(6,2,3,11)           119.126          -DE/DX =    0.0                 !
 ! D16   D(6,2,3,12)          -121.7865         -DE/DX =    0.0                 !
 ! D17   D(15,2,3,4)          -116.4806         -DE/DX =    0.0                 !
 ! D18   D(15,2,3,11)            2.9141         -DE/DX =    0.0                 !
 ! D19   D(15,2,3,12)          122.0016         -DE/DX =    0.0                 !
 ! D20   D(1,2,6,5)           -147.5498         -DE/DX =    0.0                 !
 ! D21   D(1,2,6,42)           -29.3057         -DE/DX =    0.0                 !
 ! D22   D(1,2,6,43)            90.1518         -DE/DX =    0.0                 !
 ! D23   D(3,2,6,5)            -24.4333         -DE/DX =    0.0                 !
 ! D24   D(3,2,6,42)            93.8107         -DE/DX =    0.0                 !
 ! D25   D(3,2,6,43)          -146.7317         -DE/DX =    0.0                 !
 ! D26   D(15,2,6,5)            93.8238         -DE/DX =    0.0                 !
 ! D27   D(15,2,6,42)         -147.9321         -DE/DX =    0.0                 !
 ! D28   D(15,2,6,43)          -28.4745         -DE/DX =    0.0                 !
 ! D29   D(2,3,4,5)             24.3539         -DE/DX =    0.0                 !
 ! D30   D(2,3,4,9)            145.1275         -DE/DX =    0.0                 !
 ! D31   D(2,3,4,10)           -93.964          -DE/DX =    0.0                 !
 ! D32   D(11,3,4,5)           -93.0487         -DE/DX =    0.0                 !
 ! D33   D(11,3,4,9)            27.7249         -DE/DX =    0.0                 !
 ! D34   D(11,3,4,10)          148.6334         -DE/DX =    0.0                 !
 ! D35   D(12,3,4,5)           145.8784         -DE/DX =    0.0                 !
 ! D36   D(12,3,4,9)           -93.348          -DE/DX =    0.0                 !
 ! D37   D(12,3,4,10)           27.5604         -DE/DX =    0.0                 !
 ! D38   D(3,4,5,6)            -39.121          -DE/DX =    0.0                 !
 ! D39   D(3,4,5,13)          -156.8116         -DE/DX =    0.0                 !
 ! D40   D(3,4,5,14)            76.3055         -DE/DX =    0.0                 !
 ! D41   D(9,4,5,6)           -160.2087         -DE/DX =    0.0                 !
 ! D42   D(9,4,5,13)            82.1007         -DE/DX =    0.0                 !
 ! D43   D(9,4,5,14)           -44.7821         -DE/DX =    0.0                 !
 ! D44   D(10,4,5,6)            79.6867         -DE/DX =    0.0                 !
 ! D45   D(10,4,5,13)          -38.0038         -DE/DX =    0.0                 !
 ! D46   D(10,4,5,14)         -164.8867         -DE/DX =    0.0                 !
 ! D47   D(4,5,6,2)             39.764          -DE/DX =    0.0                 !
 ! D48   D(4,5,6,42)           -81.4908         -DE/DX =    0.0                 !
 ! D49   D(4,5,6,43)           161.7725         -DE/DX =    0.0                 !
 ! D50   D(13,5,6,2)           161.9784         -DE/DX =    0.0                 !
 ! D51   D(13,5,6,42)           40.7237         -DE/DX =    0.0                 !
 ! D52   D(13,5,6,43)          -76.0131         -DE/DX =    0.0                 !
 ! D53   D(14,5,6,2)           -79.0557         -DE/DX =    0.0                 !
 ! D54   D(14,5,6,42)          159.6896         -DE/DX =    0.0                 !
 ! D55   D(14,5,6,43)           42.9528         -DE/DX =    0.0                 !
 ! D56   D(2,6,42,37)         -147.6679         -DE/DX =    0.0                 !
 ! D57   D(5,6,42,37)          -30.4773         -DE/DX =    0.0                 !
 ! D58   D(43,6,42,37)          89.8869         -DE/DX =    0.0                 !
 ! D59   D(1,8,34,22)         -178.5693         -DE/DX =    0.0                 !
 ! D60   D(1,8,34,35)           66.17           -DE/DX =    0.0                 !
 ! D61   D(1,8,34,36)          -91.147          -DE/DX =    0.0                 !
 ! D62   D(19,17,18,22)         25.9004         -DE/DX =    0.0                 !
 ! D63   D(19,17,18,28)        147.3131         -DE/DX =    0.0                 !
 ! D64   D(19,17,18,33)        -88.5317         -DE/DX =    0.0                 !
 ! D65   D(20,17,18,22)       -156.778          -DE/DX =    0.0                 !
 ! D66   D(20,17,18,28)        -35.3653         -DE/DX =    0.0                 !
 ! D67   D(20,17,18,33)         88.79           -DE/DX =    0.0                 !
 ! D68   D(18,17,20,21)       -176.5691         -DE/DX =    0.0                 !
 ! D69   D(19,17,20,21)          0.6494         -DE/DX =    0.0                 !
 ! D70   D(17,18,22,23)        176.0029         -DE/DX =    0.0                 !
 ! D71   D(17,18,22,24)         64.1077         -DE/DX =    0.0                 !
 ! D72   D(17,18,22,34)        -44.6562         -DE/DX =    0.0                 !
 ! D73   D(28,18,22,23)         45.149          -DE/DX =    0.0                 !
 ! D74   D(28,18,22,24)        -66.7462         -DE/DX =    0.0                 !
 ! D75   D(28,18,22,34)       -175.5101         -DE/DX =    0.0                 !
 ! D76   D(33,18,22,23)        -71.0281         -DE/DX =    0.0                 !
 ! D77   D(33,18,22,24)        177.0767         -DE/DX =    0.0                 !
 ! D78   D(33,18,22,34)         68.3128         -DE/DX =    0.0                 !
 ! D79   D(17,18,28,25)       -158.6773         -DE/DX =    0.0                 !
 ! D80   D(17,18,28,31)        -40.2485         -DE/DX =    0.0                 !
 ! D81   D(17,18,28,32)         80.0632         -DE/DX =    0.0                 !
 ! D82   D(22,18,28,25)        -35.1551         -DE/DX =    0.0                 !
 ! D83   D(22,18,28,31)         83.2737         -DE/DX =    0.0                 !
 ! D84   D(22,18,28,32)       -156.4146         -DE/DX =    0.0                 !
 ! D85   D(33,18,28,25)         79.3621         -DE/DX =    0.0                 !
 ! D86   D(33,18,28,31)       -162.209          -DE/DX =    0.0                 !
 ! D87   D(33,18,28,32)        -41.8974         -DE/DX =    0.0                 !
 ! D88   D(18,22,23,25)        -36.2869         -DE/DX =    0.0                 !
 ! D89   D(18,22,23,26)       -159.0948         -DE/DX =    0.0                 !
 ! D90   D(18,22,23,27)         82.7964         -DE/DX =    0.0                 !
 ! D91   D(24,22,23,25)         76.6022         -DE/DX =    0.0                 !
 ! D92   D(24,22,23,26)        -46.2057         -DE/DX =    0.0                 !
 ! D93   D(24,22,23,27)       -164.3146         -DE/DX =    0.0                 !
 ! D94   D(34,22,23,25)       -167.276          -DE/DX =    0.0                 !
 ! D95   D(34,22,23,26)         69.9161         -DE/DX =    0.0                 !
 ! D96   D(34,22,23,27)        -48.1927         -DE/DX =    0.0                 !
 ! D97   D(18,22,34,8)          32.6703         -DE/DX =    0.0                 !
 ! D98   D(18,22,34,35)        147.9021         -DE/DX =    0.0                 !
 ! D99   D(18,22,34,36)        -54.1878         -DE/DX =    0.0                 !
 ! D100  D(23,22,34,8)         160.09           -DE/DX =    0.0                 !
 ! D101  D(23,22,34,35)        -84.6781         -DE/DX =    0.0                 !
 ! D102  D(23,22,34,36)         73.232          -DE/DX =    0.0                 !
 ! D103  D(24,22,34,8)         -80.9558         -DE/DX =    0.0                 !
 ! D104  D(24,22,34,35)         34.2761         -DE/DX =    0.0                 !
 ! D105  D(24,22,34,36)       -167.8138         -DE/DX =    0.0                 !
 ! D106  D(22,23,25,28)         14.3003         -DE/DX =    0.0                 !
 ! D107  D(22,23,25,29)       -105.7982         -DE/DX =    0.0                 !
 ! D108  D(22,23,25,30)        134.9081         -DE/DX =    0.0                 !
 ! D109  D(26,23,25,28)        134.005          -DE/DX =    0.0                 !
 ! D110  D(26,23,25,29)         13.9066         -DE/DX =    0.0                 !
 ! D111  D(26,23,25,30)       -105.3872         -DE/DX =    0.0                 !
 ! D112  D(27,23,25,28)       -102.5953         -DE/DX =    0.0                 !
 ! D113  D(27,23,25,29)        137.3063         -DE/DX =    0.0                 !
 ! D114  D(27,23,25,30)         18.0125         -DE/DX =    0.0                 !
 ! D115  D(23,25,28,18)         12.2859         -DE/DX =    0.0                 !
 ! D116  D(23,25,28,31)       -105.5213         -DE/DX =    0.0                 !
 ! D117  D(23,25,28,32)        132.7364         -DE/DX =    0.0                 !
 ! D118  D(29,25,28,18)        132.6176         -DE/DX =    0.0                 !
 ! D119  D(29,25,28,31)         14.8104         -DE/DX =    0.0                 !
 ! D120  D(29,25,28,32)       -106.9319         -DE/DX =    0.0                 !
 ! D121  D(30,25,28,18)       -107.5742         -DE/DX =    0.0                 !
 ! D122  D(30,25,28,31)        134.6186         -DE/DX =    0.0                 !
 ! D123  D(30,25,28,32)         12.8762         -DE/DX =    0.0                 !
 ! D124  D(8,34,36,38)         113.3036         -DE/DX =    0.0                 !
 ! D125  D(8,34,36,39)         -18.4159         -DE/DX =    0.0                 !
 ! D126  D(22,34,36,38)        -85.3498         -DE/DX =    0.0                 !
 ! D127  D(22,34,36,39)        142.9307         -DE/DX =    0.0                 !
 ! D128  D(35,34,36,38)         18.3933         -DE/DX =    0.0                 !
 ! D129  D(35,34,36,39)       -113.3263         -DE/DX =    0.0                 !
 ! D130  D(40,37,41,42)       -137.3147         -DE/DX =    0.0                 !
 ! D131  D(40,37,42,6)         -31.1997         -DE/DX =    0.0                 !
 ! D132  D(41,37,42,6)        -161.82           -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom   40       0.955 Angstoms.
 Leave Link  103 at Fri Jul  8 19:28:29 2022, MaxMem=  1073741824 cpu:         4.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.168093   -1.191379   -0.404085
      2          6           0        3.584686   -0.789582   -0.096131
      3          6           0        4.355744   -0.245740   -1.332937
      4          6           0        4.781177    1.173403   -0.938696
      5          6           0        4.815164    1.147376    0.575626
      6          7           0        3.616733    0.310466    0.907036
      7          8           0        1.966063   -2.288757   -1.068291
      8          8           0        1.227390   -0.494663   -0.069907
      9          1           0        5.746029    1.437607   -1.353371
     10          1           0        4.053293    1.901959   -1.281500
     11          1           0        5.212581   -0.882327   -1.513487
     12          1           0        3.742153   -0.250284   -2.225992
     13          1           0        4.708214    2.110852    1.054564
     14          1           0        5.690561    0.640512    0.962649
     15          1           0        4.099841   -1.641458    0.332633
     16          1           0        2.758559   -2.795767   -1.266310
     17          6           0       -2.106026    1.834634    0.598320
     18          6           0       -3.085968    0.964383   -0.129994
     19          8           0       -0.979080    1.440215    0.837195
     20          8           0       -2.541840    3.028706    0.889501
     21          1           0       -1.852069    3.555746    1.307294
     22          7           0       -2.731893   -0.448647    0.089195
     23          6           0       -3.828467   -1.175644   -0.595303
     24          1           0       -2.839660   -0.641026    1.079599
     25          6           0       -5.091737   -0.324736   -0.341849
     26          1           0       -3.889118   -2.182797   -0.205024
     27          1           0       -3.591923   -1.227989   -1.651706
     28          6           0       -4.578702    1.040339    0.171628
     29          1           0       -5.736224   -0.793285    0.393195
     30          1           0       -5.662226   -0.215494   -1.257195
     31          1           0       -4.742458    1.144403    1.240048
     32          1           0       -5.047032    1.881654   -0.323814
     33          1           0       -2.917412    1.176751   -1.185279
     34         29           0       -0.760115   -0.774340   -0.110296
     35         17           0       -0.713892   -2.428682    1.421451
     36          8           0       -0.762847    0.075965   -1.974980
     37          8           0        1.737323    2.330324    0.945269
     38          1           0       -0.989309   -0.474215   -2.726933
     39          1           0       -0.005554    0.603646   -2.233860
     40          1           0        1.906682    3.034335    1.568938
     41          1           0        0.796419    2.134063    0.995360
     42          1           0        2.775611    0.919166    0.862158
     43          1           0        3.656204   -0.050590    1.853685
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.504331   0.000000
     3  C    2.557892   1.555630   0.000000
     4  C    3.564577   2.448432   1.533097   0.000000
     5  C    3.665596   2.391054   2.407167   1.514927   0.000000
     6  N    2.464373   1.489119   2.423423   2.346768   1.498829
     7  O    1.298547   2.410926   3.155080   4.464103   4.756769
     8  O    1.217379   2.375818   3.382870   4.020776   3.998141
     9  H    4.540301   3.348496   2.183338   1.082912   2.161428
    10  H    3.727273   2.978100   2.169501   1.085414   2.144472
    11  H    3.255026   2.160450   1.082594   2.177733   2.939733
    12  H    2.585086   2.202714   1.083542   2.182564   3.309663
    13  H    4.414136   3.316464   3.373117   2.203910   1.081252
    14  H    4.198996   2.756972   2.799445   2.173952   1.083060
    15  H    2.115886   1.083936   2.188067   3.162900   2.889347
    16  H    1.914717   2.465073   3.009665   4.466837   4.813599
    17  C    5.331947   6.304996   7.057775   7.087539   6.955265
    18  C    5.685736   6.897475   7.634825   7.911363   7.934688
    19  O    4.286113   5.164403   6.001022   6.033700   5.807533
    20  O    6.454917   7.285953   7.952226   7.772453   7.600226
    21  H    6.451800   7.099984   7.743324   7.397296   7.126541
    22  N    4.980446   6.328487   7.231751   7.754600   7.729293
    23  C    5.999629   7.439964   8.269833   8.930953   9.026620
    24  H    5.251838   6.532736   7.599370   8.089674   7.877100
    25  C    7.311640   8.692340   9.499653  10.003753  10.057612
    26  H    6.141038   7.603332   8.544129   9.326113   9.352219
    27  H    5.893699   7.356340   8.014477   8.739787   9.015680
    28  C    7.129605   8.370258   9.151068   9.426445   9.403159
    29  H    7.954394   9.333747  10.253154  10.782279  10.729923
    30  H    7.936879   9.337185  10.018302  10.540168  10.723449
    31  H    7.477618   8.652572   9.556675   9.769718   9.580689
    32  H    7.842704   9.038467   9.693107   9.872861   9.930310
    33  H    5.663980   6.879680   7.412428   7.702538   7.930598
    34  Cu   2.972312   4.344851   5.286425   5.931768   5.936937
    35  Cl   3.628959   4.844324   6.168719   6.981482   6.638831
    36  O    3.558691   4.814591   5.168722   5.745821   6.226373
    37  O    3.795881   3.772410   4.322321   3.762026   3.317998
    38  H    3.984863   5.286020   5.528564   6.261864   6.872289
    39  H    3.360794   4.404634   4.533657   4.991480   5.606084
    40  H    4.670954   4.495607   5.017736   4.244292   3.606459
    41  H    3.859857   4.184911   4.873728   4.532299   4.159332
    42  H    2.535123   2.119608   2.944872   2.707398   2.072186
    43  H    2.934858   2.086385   3.268332   3.249787   2.100416
                    6          7          8          9         10
     6  N    0.000000
     7  O    3.658222   0.000000
     8  O    2.703999   2.182013   0.000000
     9  H    3.303602   5.315562   5.079276   0.000000
    10  H    2.741008   4.686585   3.898394   1.756742   0.000000
    11  H    3.135031   3.565968   4.256285   2.385853   3.024899
    12  H    3.185284   2.941112   3.321515   2.761514   2.370869
    13  H    2.110566   5.602006   4.491023   2.707114   2.435108
    14  H    2.100663   5.155310   4.719607   2.449977   3.050918
    15  H    2.091253   2.633362   3.118999   3.877265   3.894020
    16  H    3.886976   0.961416   3.011800   5.182086   4.872904
    17  C    5.930292   6.030079   4.121142   8.100709   6.440144
    18  C    6.813901   6.081640   4.553843   8.928872   7.292054
    19  O    4.733151   5.119568   3.071661   7.072883   5.479676
    20  O    6.731803   7.240826   5.248018   8.732173   7.034101
    21  H    6.371801   7.374263   5.271201   8.324467   6.656588
    22  N    6.445942   5.176540   3.962745   8.804209   7.310464
    23  C    7.739286   5.919402   5.128496   9.953629   8.489090
    24  H    6.528409   5.515743   4.228910   9.162648   7.717147
    25  C    8.820468   7.361904   6.327258  11.026613   9.459000
    26  H    7.986917   5.919426   5.389500  10.356741   8.995883
    27  H    7.802482   5.688305   5.125001   9.715542   8.269398
    28  C    8.260672   7.446760   6.010431  10.444305   8.795755
    29  H    9.431867   7.981078   6.985382  11.826644  10.290947
    30  H    9.542516   7.907269   6.996742  11.527804   9.943616
    31  H    8.407284   7.881578   6.327844  10.808337   9.181357
    32  H    8.890694   8.193294   6.714143  10.851144   9.150600
    33  H    6.915439   5.989304   4.606199   8.668997   7.008988
    34  Cu   4.622615   3.262401   2.007493   6.983398   5.630558
    35  Cl   5.149939   3.660676   3.119800   8.023615   6.984729
    36  O    5.248021   3.723029   2.813532   6.678767   5.197150
    37  O    2.759252   5.044071   3.044859   4.706422   3.241251
    38  H    5.919213   3.844201   3.460341   7.134879   5.758759
    39  H    4.803348   3.689421   2.721971   5.878049   4.366560
    40  H    3.283573   5.940859   3.949820   5.082323   3.743689
    41  H    3.359684   5.018770   2.868925   5.522701   3.980602
    42  H    1.039238   3.830506   2.294482   3.741755   2.682092
    43  H    1.013934   4.050173   3.129943   4.106982   3.714769
                   11         12         13         14         15
    11  H    0.000000
    12  H    1.751942   0.000000
    13  H    3.975977   4.155753   0.000000
    14  H    2.945972   3.841516   1.770693   0.000000
    15  H    2.285308   2.934257   3.869255   2.852139   0.000000
    16  H    3.121631   2.892738   5.767367   5.037153   2.384971
    17  C    8.087250   6.820911   6.835080   7.895912   7.118047
    18  C    8.613380   7.245127   7.966608   8.850211   7.657695
    19  O    7.018303   5.876304   5.730822   6.718585   5.962108
    20  O    9.011192   7.742522   7.309787   8.572121   8.138333
    21  H    8.806962   7.633171   6.722270   8.093741   7.961541
    22  N    8.116116   6.878424   7.927053   8.537384   6.939355
    23  C    9.092286   7.799342   9.295055   9.815169   7.996007
    24  H    8.462914   7.375628   8.033920   8.626743   7.050922
    25  C   10.385693   9.032893  10.194170  10.903732   9.309876
    26  H    9.286778   8.127437   9.692064  10.055088   8.025310
    27  H    8.812371   7.421212   9.346873   9.822966   7.954357
    28  C   10.119560   8.755052   9.390016  10.307442   9.084882
    29  H   11.113943   9.848586  10.860834  11.530459   9.872753
    30  H   10.898247   9.454212  10.876679  11.599407   9.992942
    31  H   10.525797   9.270772   9.501770  10.448864   9.315078
    32  H   10.691799   9.241927   9.854810  10.885372   9.823875
    33  H    8.393112   6.889799   8.002476   8.888102   7.712860
    34  Cu   6.136262   5.002122   6.291571   6.690609   4.956537
    35  Cl   6.791772   6.156752   7.081046   7.116704   4.997727
    36  O    6.069353   4.523767   6.576580   7.113006   5.649810
    37  O    5.333294   4.553655   2.980991   4.299286   4.661745
    38  H    6.332649   4.763173   7.310544   7.712088   6.051681
    39  H    5.473207   3.843771   5.941802   6.531827   5.336820
    40  H    5.980849   5.344078   2.994325   4.518375   5.310502
    41  H    5.907234   4.973889   3.912312   5.117069   5.060273
    42  H    3.850700   3.440710   2.278616   2.929962   2.931003
    43  H    3.801571   4.085465   2.533211   2.325979   2.245278
                   16         17         18         19         20
    16  H    0.000000
    17  C    6.970053   0.000000
    18  C    7.041906   1.499355   0.000000
    19  O    6.028119   1.217634   2.366611   0.000000
    20  O    8.164940   1.304044   2.365772   2.228959   0.000000
    21  H    8.259724   1.878660   3.209901   2.336359   0.963382
    22  N    6.123024   2.421630   1.473115   2.683217   3.573318
    23  C    6.816448   3.667876   2.312474   4.124776   4.640756
    24  H    6.440982   2.626545   2.025123   2.802157   3.686702
    25  C    8.281773   3.802798   2.393704   4.628082   4.389052
    26  H    6.759709   4.468168   3.248911   4.762432   5.492987
    27  H    6.552486   4.080462   2.716265   4.487860   5.067530
    28  C    8.403498   2.631939   1.524795   3.682412   2.935601
    29  H    8.883987   4.486243   3.222884   5.274095   5.005799
    30  H    8.807242   4.504722   3.049557   5.390704   4.986978
    31  H    8.835837   2.799823   2.157170   3.796420   2.918253
    32  H    9.148432   3.082541   2.173642   4.253356   3.010622
    33  H    6.928500   2.066975   1.089558   2.813706   2.806333
    34  Cu   4.219431   3.019993   2.903987   2.418665   4.317094
    35  Cl   4.406441   4.559763   4.421156   3.921740   5.779918
    36  O    4.598843   3.393953   3.096797   3.133091   4.482047
    37  O    5.675457   3.890683   5.126999   2.860563   4.336137
    38  H    4.644301   4.199423   3.634506   4.045757   5.268719
    39  H    4.486924   3.734776   3.747710   3.328510   4.697770
    40  H    6.538686   4.299210   5.665477   3.377024   4.500113
    41  H    5.767874   2.944738   4.208028   1.912809   3.457682
    42  H    4.281518   4.973738   5.945126   3.790755   5.720682
    43  H    4.251603   6.191389   7.100847   4.974094   6.987665
                   21         22         23         24         25
    21  H    0.000000
    22  N    4.277034   0.000000
    23  C    5.469193   1.483084   0.000000
    24  H    4.317415   1.014655   2.017140   0.000000
    25  C    5.317260   2.402086   1.544064   2.681866   0.000000
    26  H    6.274356   2.105471   1.081828   2.264658   2.217521
    27  H    5.887860   2.092310   1.083827   2.893174   2.186558
    28  C    3.879631   2.373727   2.462035   2.583731   1.546057
    29  H    5.902229   3.039276   2.182399   2.980674   1.084063
    30  H    5.942739   3.233261   2.173168   3.688979   1.084090
    31  H    3.764764   2.811520   3.096209   2.614219   2.186953
    32  H    3.958646   3.310702   3.302374   3.634002   2.206917
    33  H    3.606590   2.073794   2.590725   2.905173   2.773720
    34  Cu   4.685250   2.008427   3.132261   2.399611   4.361044
    35  Cl   6.092771   3.125343   3.916373   2.798476   5.167334
    36  O    4.905976   2.900548   3.587208   3.762670   4.644025
    37  O    3.810047   5.331926   6.755975   5.458547   7.439226
    38  H    5.767142   3.311771   3.618932   4.235719   4.747725
    39  H    4.966314   3.733206   4.523871   4.534355   5.505529
    40  H    3.803753   5.986416   7.436383   6.022914   7.994519
    41  H    3.022081   4.465480   5.905416   4.574853   6.519525
    42  H    5.344635   5.727215   7.079991   5.832045   8.055563
    43  H    6.606457   6.639251   7.955098   6.568414   9.023413
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758657   0.000000
    28  C    3.317529   3.073043   0.000000
    29  H    2.387553   2.994765   2.179708   0.000000
    30  H    2.849782   2.338149   2.189218   1.750174   0.000000
    31  H    3.726483   3.913338   1.085894   2.336528   2.988564
    32  H    4.227840   3.681103   1.082869   2.853837   2.376488
    33  H    3.632034   2.540727   2.149346   3.783956   3.078558
    34  Cu   3.432694   3.255899   4.237234   5.001553   5.065410
    35  Cl   3.576023   4.378244   5.341622   5.381046   6.046433
    36  O    4.243622   3.131848   4.483157   5.576588   4.960250
    37  O    7.303990   6.914242   6.492670   8.118844   8.129290
    38  H    4.205731   2.915114   4.855850   5.689483   4.905428
    39  H    5.192544   4.068886   5.185630   6.457044   5.798517
    40  H    7.997293   7.666460   6.927388   8.628271   8.708432
    41  H    6.483090   6.129266   5.546773   7.183829   7.232463
    42  H    7.428302   7.174628   7.387655   8.695043   8.773609
    43  H    8.106569   8.136914   8.475442   9.534271   9.825370
                   31         32         33         34         35
    31  H    0.000000
    32  H    1.755554   0.000000
    33  H    3.035465   2.402975   0.000000
    34  Cu   4.622127   5.047529   3.101012   0.000000
    35  Cl   5.387874   6.356182   4.964845   2.255046   0.000000
    36  O    5.226401   4.933670   2.545095   2.049408   4.220355
    37  O    6.594002   6.916599   5.247526   4.121936   5.374323
    38  H    5.695875   5.271642   2.969843   2.643746   4.594005
    39  H    5.899043   5.540584   3.147521   2.641540   4.801880
    40  H    6.920338   7.298309   5.857322   4.943444   6.060834
    41  H    5.631914   5.995819   4.411823   3.479092   4.825063
    42  H    7.530930   7.970361   6.055483   4.039182   4.868011
    43  H    8.505415   9.177220   7.345345   4.887218   4.993985
                   36         37         38         39         40
    36  O    0.000000
    37  O    4.456550   0.000000
    38  H    0.958862   5.365168   0.000000
    39  H    0.958623   4.015706   1.540350   0.000000
    40  H    5.332700   0.955655   6.257091   4.901649   0.000000
    41  H    3.935733   0.962459   4.883380   3.662403   1.540184
    42  H    4.613136   1.753943   5.384952   4.173699   2.393431
    43  H    5.848307   3.189996   6.537759   5.526710   3.557902
                   41         42         43
    41  H    0.000000
    42  H    2.326138   0.000000
    43  H    3.699702   1.642862   0.000000
 Stoichiometry    C10H23ClCuN2O6(2+,2)
 Framework group  C1[X(C10H23ClCuN2O6)]
 Deg. of freedom   123
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 1.15D-15
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.237275   -1.171904    0.162828
      2          6           0       -3.639132   -0.706351   -0.121898
      3          6           0       -4.447039   -0.357173    1.160812
      4          6           0       -4.846749    1.112571    0.986255
      5          6           0       -4.829570    1.330100   -0.512875
      6          7           0       -3.627761    0.540616   -0.935789
      7          8           0       -2.067247   -2.364256    0.648227
      8          8           0       -1.279876   -0.443729   -0.024682
      9          1           0       -5.822826    1.320227    1.406791
     10          1           0       -4.124731    1.766598    1.464858
     11          1           0       -5.314899   -1.002538    1.209126
     12          1           0       -3.864155   -0.513315    2.060772
     13          1           0       -4.698232    2.356315   -0.827102
     14          1           0       -5.695622    0.904007   -1.004218
     15          1           0       -4.146686   -1.471261   -0.698283
     16          1           0       -2.870294   -2.885424    0.736658
     17          6           0        2.094010    1.916155   -0.202580
     18          6           0        3.041234    0.926918    0.407536
     19          8           0        0.972497    1.580780   -0.537787
     20          8           0        2.549607    3.135309   -0.283975
     21          1           0        1.878920    3.732010   -0.633592
     22          7           0        2.682773   -0.427661   -0.047096
     23          6           0        3.749265   -1.270102    0.546557
     24          1           0        2.822431   -0.460264   -1.051564
     25          6           0        5.027608   -0.407154    0.473813
     26          1           0        3.814537   -2.202411    0.001679
     27          1           0        3.476586   -1.487830    1.572677
     28          6           0        4.543934    1.029554    0.170130
     29          1           0        5.692643   -0.760698   -0.305883
     30          1           0        5.567629   -0.453968    1.412661
     31          1           0        4.744717    1.301262   -0.861872
     32          1           0        5.002338    1.774000    0.809092
     33          1           0        2.838795    0.969692    1.477268
     34         29           0        0.702660   -0.753772    0.034050
     35         17           0        0.694330   -2.140380   -1.744287
     36          8           0        0.649383   -0.213492    2.010241
     37          8           0       -1.730996    2.514249   -0.588617
     38          1           0        0.845513   -0.880179    2.670905
     39          1           0       -0.111732    0.276307    2.326087
     40          1           0       -1.873099    3.311407   -1.096181
     41          1           0       -0.790641    2.315539   -0.639350
     42          1           0       -2.783490    1.122539   -0.766706
     43          1           0       -3.638172    0.336558   -1.928923
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.4616268      0.1607059      0.1375325
 Leave Link  202 at Fri Jul  8 19:28:29 2022, MaxMem=  1073741824 cpu:         0.1
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.43569-102.75643 -39.83585 -34.90242 -34.89225
 Alpha  occ. eigenvalues --  -34.86436 -19.81588 -19.79796 -19.78197 -19.77714
 Alpha  occ. eigenvalues --  -19.75077 -19.72987 -14.94821 -14.88506 -10.81838
 Alpha  occ. eigenvalues --  -10.79229 -10.70808 -10.67303 -10.66764 -10.64374
 Alpha  occ. eigenvalues --  -10.63589 -10.62174 -10.61402 -10.60554  -9.83431
 Alpha  occ. eigenvalues --   -7.48528  -7.48177  -7.48156  -4.81828  -3.27293
 Alpha  occ. eigenvalues --   -3.25310  -3.19639  -1.33615  -1.31426  -1.24523
 Alpha  occ. eigenvalues --   -1.22761  -1.21700  -1.17837  -1.16466  -1.11697
 Alpha  occ. eigenvalues --   -0.95194  -0.92331  -0.91518  -0.89521  -0.87600
 Alpha  occ. eigenvalues --   -0.80735  -0.79373  -0.77458  -0.74215  -0.73903
 Alpha  occ. eigenvalues --   -0.71206  -0.70840  -0.69151  -0.68801  -0.68063
 Alpha  occ. eigenvalues --   -0.65890  -0.65112  -0.63760  -0.62236  -0.61733
 Alpha  occ. eigenvalues --   -0.61271  -0.59493  -0.59017  -0.57884  -0.57619
 Alpha  occ. eigenvalues --   -0.56716  -0.56205  -0.55580  -0.55421  -0.55051
 Alpha  occ. eigenvalues --   -0.54193  -0.52884  -0.52628  -0.51665  -0.50808
 Alpha  occ. eigenvalues --   -0.50406  -0.49122  -0.48405  -0.47682  -0.46789
 Alpha  occ. eigenvalues --   -0.46505  -0.46236  -0.45521  -0.45346  -0.44577
 Alpha  occ. eigenvalues --   -0.44295  -0.43521  -0.42684  -0.42004  -0.41720
 Alpha  occ. eigenvalues --   -0.40830  -0.39825  -0.35793  -0.35093  -0.34828
 Alpha virt. eigenvalues --   -0.01302  -0.01148   0.00580   0.00805   0.01216
 Alpha virt. eigenvalues --    0.01371   0.02345   0.02653   0.02805   0.03492
 Alpha virt. eigenvalues --    0.03893   0.04263   0.04552   0.04979   0.05408
 Alpha virt. eigenvalues --    0.05714   0.05955   0.06486   0.06613   0.06755
 Alpha virt. eigenvalues --    0.07602   0.08191   0.08499   0.08940   0.09158
 Alpha virt. eigenvalues --    0.09499   0.09735   0.09921   0.10365   0.10951
 Alpha virt. eigenvalues --    0.11117   0.11259   0.11836   0.12176   0.12489
 Alpha virt. eigenvalues --    0.12663   0.13223   0.13465   0.13587   0.13928
 Alpha virt. eigenvalues --    0.14010   0.14474   0.14584   0.14945   0.15009
 Alpha virt. eigenvalues --    0.15166   0.15681   0.15913   0.16006   0.16478
 Alpha virt. eigenvalues --    0.16655   0.16942   0.17149   0.17435   0.17666
 Alpha virt. eigenvalues --    0.17943   0.18155   0.18451   0.18635   0.18729
 Alpha virt. eigenvalues --    0.19060   0.19135   0.19320   0.19576   0.19859
 Alpha virt. eigenvalues --    0.20062   0.20301   0.20483   0.20729   0.21181
 Alpha virt. eigenvalues --    0.21833   0.22142   0.22302   0.22531   0.22854
 Alpha virt. eigenvalues --    0.23023   0.23557   0.23825   0.24324   0.24766
 Alpha virt. eigenvalues --    0.25408   0.25749   0.25944   0.26413   0.26463
 Alpha virt. eigenvalues --    0.27219   0.27433   0.27935   0.28385   0.29083
 Alpha virt. eigenvalues --    0.29490   0.29665   0.29998   0.30368   0.30703
 Alpha virt. eigenvalues --    0.31002   0.31345   0.31522   0.31874   0.32185
 Alpha virt. eigenvalues --    0.32691   0.33131   0.33193   0.33888   0.34149
 Alpha virt. eigenvalues --    0.34407   0.35053   0.35213   0.35744   0.36097
 Alpha virt. eigenvalues --    0.36239   0.36558   0.37051   0.37413   0.37659
 Alpha virt. eigenvalues --    0.37954   0.38689   0.38721   0.39503   0.40072
 Alpha virt. eigenvalues --    0.40837   0.41036   0.41278   0.42072   0.42628
 Alpha virt. eigenvalues --    0.43086   0.43427   0.43885   0.44095   0.44564
 Alpha virt. eigenvalues --    0.44946   0.45086   0.45364   0.46452   0.46727
 Alpha virt. eigenvalues --    0.47232   0.47721   0.48051   0.48420   0.48942
 Alpha virt. eigenvalues --    0.49699   0.51288   0.51623   0.52681   0.53535
 Alpha virt. eigenvalues --    0.54248   0.54563   0.56180   0.57544   0.58059
 Alpha virt. eigenvalues --    0.59748   0.61663   0.63372   0.63545   0.68005
 Alpha virt. eigenvalues --    0.68679   0.72904   0.74274   0.74628   0.75654
 Alpha virt. eigenvalues --    0.76425   0.77390   0.78136   0.78223   0.78964
 Alpha virt. eigenvalues --    0.79277   0.80253   0.81007   0.81824   0.82459
 Alpha virt. eigenvalues --    0.82771   0.83494   0.84238   0.84447   0.85314
 Alpha virt. eigenvalues --    0.86049   0.88005   0.88329   0.89776   0.90203
 Alpha virt. eigenvalues --    0.91502   0.92479   0.92608   0.93434   0.96499
 Alpha virt. eigenvalues --    0.97666   0.98955   0.99745   1.01428   1.02501
 Alpha virt. eigenvalues --    1.02875   1.03155   1.05515   1.06144   1.07584
 Alpha virt. eigenvalues --    1.08465   1.09297   1.09795   1.10568   1.10741
 Alpha virt. eigenvalues --    1.11179   1.11576   1.13111   1.13929   1.14505
 Alpha virt. eigenvalues --    1.15736   1.17035   1.17293   1.17786   1.18485
 Alpha virt. eigenvalues --    1.19169   1.19351   1.20394   1.21400   1.22237
 Alpha virt. eigenvalues --    1.22600   1.23149   1.23808   1.24711   1.25868
 Alpha virt. eigenvalues --    1.26761   1.27359   1.28126   1.28596   1.29224
 Alpha virt. eigenvalues --    1.29933   1.31124   1.31417   1.32202   1.33631
 Alpha virt. eigenvalues --    1.34243   1.34821   1.35357   1.36334   1.37567
 Alpha virt. eigenvalues --    1.38872   1.39159   1.40149   1.42261   1.43464
 Alpha virt. eigenvalues --    1.43793   1.45546   1.45981   1.46417   1.47668
 Alpha virt. eigenvalues --    1.49950   1.50402   1.51157   1.53117   1.53770
 Alpha virt. eigenvalues --    1.54839   1.56583   1.58105   1.59389   1.59807
 Alpha virt. eigenvalues --    1.61996   1.62750   1.63552   1.65260   1.66339
 Alpha virt. eigenvalues --    1.66533   1.68539   1.69154   1.71299   1.72063
 Alpha virt. eigenvalues --    1.73243   1.73689   1.75266   1.76043   1.77115
 Alpha virt. eigenvalues --    1.78031   1.79576   1.80948   1.81878   1.82234
 Alpha virt. eigenvalues --    1.83203   1.84253   1.85802   1.86182   1.87615
 Alpha virt. eigenvalues --    1.88021   1.89148   1.89965   1.90787   1.91482
 Alpha virt. eigenvalues --    1.93706   1.95241   1.95440   1.96301   1.97321
 Alpha virt. eigenvalues --    1.97897   2.00178   2.01306   2.02877   2.03939
 Alpha virt. eigenvalues --    2.07058   2.07438   2.08445   2.08775   2.09056
 Alpha virt. eigenvalues --    2.10721   2.11891   2.12325   2.13323   2.14769
 Alpha virt. eigenvalues --    2.16989   2.17717   2.19335   2.20596   2.21247
 Alpha virt. eigenvalues --    2.21755   2.22979   2.23495   2.25233   2.26171
 Alpha virt. eigenvalues --    2.31085   2.32002   2.33535   2.33934   2.35871
 Alpha virt. eigenvalues --    2.36499   2.37484   2.38110   2.39429   2.40448
 Alpha virt. eigenvalues --    2.41517   2.42215   2.42783   2.43377   2.44242
 Alpha virt. eigenvalues --    2.45530   2.46175   2.47386   2.48064   2.49133
 Alpha virt. eigenvalues --    2.49493   2.50649   2.51007   2.51489   2.51900
 Alpha virt. eigenvalues --    2.53122   2.53792   2.54917   2.55678   2.56342
 Alpha virt. eigenvalues --    2.57598   2.58005   2.58259   2.59983   2.60407
 Alpha virt. eigenvalues --    2.61832   2.62585   2.62835   2.64152   2.64788
 Alpha virt. eigenvalues --    2.65961   2.66478   2.66970   2.67440   2.67819
 Alpha virt. eigenvalues --    2.68432   2.69969   2.70759   2.70978   2.71138
 Alpha virt. eigenvalues --    2.71440   2.73601   2.74229   2.75276   2.75368
 Alpha virt. eigenvalues --    2.76771   2.77193   2.77901   2.79414   2.80091
 Alpha virt. eigenvalues --    2.82648   2.83737   2.83994   2.85925   2.87440
 Alpha virt. eigenvalues --    2.87852   2.88301   2.89553   2.91222   2.91900
 Alpha virt. eigenvalues --    2.92496   2.93847   2.95313   2.96880   2.98171
 Alpha virt. eigenvalues --    2.98996   2.99551   2.99998   3.01820   3.05306
 Alpha virt. eigenvalues --    3.06749   3.08102   3.10504   3.11378   3.12896
 Alpha virt. eigenvalues --    3.14644   3.16016   3.17037   3.17580   3.20108
 Alpha virt. eigenvalues --    3.25464   3.26945   3.29020   3.34415   3.39811
 Alpha virt. eigenvalues --    3.42637   3.42992   3.45077   3.46985   3.47233
 Alpha virt. eigenvalues --    3.49010   3.53045   3.54418   3.55920   3.57249
 Alpha virt. eigenvalues --    3.58369   3.62351   3.65028   3.65299   3.65406
 Alpha virt. eigenvalues --    3.66367   3.69816   3.70988   3.72676   3.74024
 Alpha virt. eigenvalues --    3.74867   3.77965   3.85219   4.01068   4.08803
 Alpha virt. eigenvalues --    4.23123   4.47531   4.53465   4.54229   4.58623
 Alpha virt. eigenvalues --    4.59926   4.60219   4.62170   4.63741   4.66055
 Alpha virt. eigenvalues --    4.71432   4.74235   4.82305   4.89061   4.92868
 Alpha virt. eigenvalues --    4.93812   4.94993   4.99597   5.01715   5.07026
 Alpha virt. eigenvalues --   41.57491
  Beta  occ. eigenvalues -- -325.43528-102.75568 -39.80724 -34.86439 -34.86166
  Beta  occ. eigenvalues --  -34.85631 -19.81587 -19.79796 -19.78070 -19.77557
  Beta  occ. eigenvalues --  -19.75071 -19.72986 -14.94821 -14.88232 -10.81844
  Beta  occ. eigenvalues --  -10.79229 -10.70800 -10.67309 -10.66764 -10.64381
  Beta  occ. eigenvalues --  -10.63590 -10.62174 -10.61393 -10.60544  -9.83358
  Beta  occ. eigenvalues --   -7.48276  -7.48131  -7.48114  -4.75337  -3.17505
  Beta  occ. eigenvalues --   -3.16581  -3.16176  -1.33521  -1.31422  -1.24320
  Beta  occ. eigenvalues --   -1.22499  -1.21684  -1.17834  -1.16458  -1.11330
  Beta  occ. eigenvalues --   -0.95184  -0.92297  -0.91355  -0.89469  -0.86982
  Beta  occ. eigenvalues --   -0.80649  -0.79343  -0.77446  -0.74044  -0.73804
  Beta  occ. eigenvalues --   -0.71074  -0.70769  -0.69119  -0.68647  -0.66681
  Beta  occ. eigenvalues --   -0.65489  -0.64951  -0.62207  -0.61253  -0.61041
  Beta  occ. eigenvalues --   -0.59125  -0.58977  -0.57610  -0.57426  -0.56785
  Beta  occ. eigenvalues --   -0.56289  -0.55355  -0.53994  -0.53540  -0.52420
  Beta  occ. eigenvalues --   -0.52320  -0.51724  -0.51197  -0.50691  -0.50315
  Beta  occ. eigenvalues --   -0.48983  -0.48071  -0.47572  -0.46797  -0.46429
  Beta  occ. eigenvalues --   -0.45961  -0.45356  -0.45323  -0.44495  -0.44438
  Beta  occ. eigenvalues --   -0.43524  -0.42741  -0.42032  -0.41404  -0.40732
  Beta  occ. eigenvalues --   -0.39851  -0.38505  -0.34855  -0.34676
  Beta virt. eigenvalues --   -0.05452  -0.01178  -0.01113   0.00596   0.00828
  Beta virt. eigenvalues --    0.01223   0.01387   0.02354   0.02679   0.02808
  Beta virt. eigenvalues --    0.03511   0.03903   0.04272   0.04558   0.04988
  Beta virt. eigenvalues --    0.05440   0.05736   0.05965   0.06492   0.06653
  Beta virt. eigenvalues --    0.06765   0.07609   0.08222   0.08526   0.08946
  Beta virt. eigenvalues --    0.09171   0.09516   0.09744   0.09974   0.10373
  Beta virt. eigenvalues --    0.10994   0.11158   0.11278   0.11843   0.12199
  Beta virt. eigenvalues --    0.12528   0.12692   0.13229   0.13480   0.13597
  Beta virt. eigenvalues --    0.13965   0.14037   0.14509   0.14621   0.14990
  Beta virt. eigenvalues --    0.15037   0.15288   0.15703   0.15924   0.16029
  Beta virt. eigenvalues --    0.16487   0.16671   0.16954   0.17167   0.17464
  Beta virt. eigenvalues --    0.17697   0.17955   0.18164   0.18463   0.18638
  Beta virt. eigenvalues --    0.18749   0.19087   0.19158   0.19345   0.19600
  Beta virt. eigenvalues --    0.19887   0.20087   0.20313   0.20494   0.20759
  Beta virt. eigenvalues --    0.21194   0.21846   0.22171   0.22350   0.22551
  Beta virt. eigenvalues --    0.22870   0.23040   0.23577   0.23860   0.24376
  Beta virt. eigenvalues --    0.24797   0.25442   0.25773   0.25971   0.26435
  Beta virt. eigenvalues --    0.26488   0.27259   0.27511   0.27961   0.28411
  Beta virt. eigenvalues --    0.29116   0.29527   0.29704   0.30042   0.30391
  Beta virt. eigenvalues --    0.30733   0.31066   0.31361   0.31574   0.31892
  Beta virt. eigenvalues --    0.32241   0.32726   0.33160   0.33221   0.33936
  Beta virt. eigenvalues --    0.34180   0.34421   0.35090   0.35259   0.35780
  Beta virt. eigenvalues --    0.36121   0.36259   0.36599   0.37133   0.37447
  Beta virt. eigenvalues --    0.37686   0.38019   0.38738   0.38743   0.39552
  Beta virt. eigenvalues --    0.40108   0.40904   0.41100   0.41308   0.42103
  Beta virt. eigenvalues --    0.42817   0.43121   0.43501   0.43926   0.44147
  Beta virt. eigenvalues --    0.44615   0.44993   0.45099   0.45392   0.46487
  Beta virt. eigenvalues --    0.46750   0.47278   0.47781   0.48067   0.48450
  Beta virt. eigenvalues --    0.48987   0.49760   0.51332   0.51656   0.52754
  Beta virt. eigenvalues --    0.53565   0.54308   0.54704   0.56225   0.57580
  Beta virt. eigenvalues --    0.58141   0.59850   0.61818   0.63623   0.63994
  Beta virt. eigenvalues --    0.68070   0.69153   0.72928   0.74344   0.74686
  Beta virt. eigenvalues --    0.75682   0.76438   0.77423   0.78200   0.78297
  Beta virt. eigenvalues --    0.79042   0.79340   0.80287   0.81045   0.81846
  Beta virt. eigenvalues --    0.82517   0.82838   0.83562   0.84287   0.84475
  Beta virt. eigenvalues --    0.85441   0.86184   0.88047   0.88365   0.89906
  Beta virt. eigenvalues --    0.90231   0.91541   0.92549   0.92820   0.93526
  Beta virt. eigenvalues --    0.96598   0.97738   0.99080   0.99836   1.01586
  Beta virt. eigenvalues --    1.02608   1.02916   1.03362   1.05661   1.06286
  Beta virt. eigenvalues --    1.07665   1.08529   1.09468   1.09826   1.10683
  Beta virt. eigenvalues --    1.10800   1.11245   1.11715   1.13231   1.14177
  Beta virt. eigenvalues --    1.14645   1.15807   1.17072   1.17361   1.17864
  Beta virt. eigenvalues --    1.18623   1.19203   1.19482   1.20456   1.21480
  Beta virt. eigenvalues --    1.22267   1.22660   1.23167   1.23827   1.24732
  Beta virt. eigenvalues --    1.25942   1.26799   1.27393   1.28201   1.28645
  Beta virt. eigenvalues --    1.29306   1.29974   1.31176   1.31531   1.32318
  Beta virt. eigenvalues --    1.33731   1.34273   1.34875   1.35434   1.36486
  Beta virt. eigenvalues --    1.37713   1.38954   1.39271   1.40254   1.42308
  Beta virt. eigenvalues --    1.43506   1.43854   1.45608   1.46026   1.46482
  Beta virt. eigenvalues --    1.47767   1.50013   1.50448   1.51179   1.53161
  Beta virt. eigenvalues --    1.53843   1.55043   1.56637   1.58159   1.59519
  Beta virt. eigenvalues --    1.59879   1.62060   1.62866   1.63585   1.65364
  Beta virt. eigenvalues --    1.66414   1.66587   1.68607   1.69221   1.71361
  Beta virt. eigenvalues --    1.72134   1.73295   1.73775   1.75309   1.76095
  Beta virt. eigenvalues --    1.77300   1.78296   1.79713   1.81033   1.82041
  Beta virt. eigenvalues --    1.82284   1.83349   1.84317   1.85867   1.86305
  Beta virt. eigenvalues --    1.87672   1.88085   1.89198   1.90058   1.90828
  Beta virt. eigenvalues --    1.91601   1.93768   1.95334   1.95486   1.96380
  Beta virt. eigenvalues --    1.97435   1.97961   2.00247   2.01347   2.02994
  Beta virt. eigenvalues --    2.04067   2.07190   2.07575   2.08521   2.08808
  Beta virt. eigenvalues --    2.09119   2.10748   2.12047   2.12399   2.13453
  Beta virt. eigenvalues --    2.14925   2.17030   2.17816   2.19444   2.20813
  Beta virt. eigenvalues --    2.21295   2.21789   2.23024   2.23631   2.25384
  Beta virt. eigenvalues --    2.26619   2.31226   2.32273   2.33582   2.34029
  Beta virt. eigenvalues --    2.36002   2.36604   2.37524   2.38182   2.39634
  Beta virt. eigenvalues --    2.40587   2.41690   2.42607   2.42836   2.43597
  Beta virt. eigenvalues --    2.44415   2.45666   2.46411   2.47686   2.48361
  Beta virt. eigenvalues --    2.49327   2.49741   2.50911   2.51172   2.51712
  Beta virt. eigenvalues --    2.52196   2.53613   2.53964   2.54978   2.55814
  Beta virt. eigenvalues --    2.56795   2.57708   2.58088   2.58292   2.60107
  Beta virt. eigenvalues --    2.60663   2.62109   2.62943   2.63393   2.64224
  Beta virt. eigenvalues --    2.65308   2.66076   2.66543   2.67127   2.67807
  Beta virt. eigenvalues --    2.67870   2.68608   2.70282   2.70884   2.71048
  Beta virt. eigenvalues --    2.71360   2.71644   2.73795   2.74388   2.75398
  Beta virt. eigenvalues --    2.75482   2.76946   2.77348   2.78178   2.79683
  Beta virt. eigenvalues --    2.80366   2.82713   2.83976   2.84203   2.86426
  Beta virt. eigenvalues --    2.87492   2.88081   2.88454   2.89696   2.91260
  Beta virt. eigenvalues --    2.92064   2.92597   2.94419   2.95427   2.97768
  Beta virt. eigenvalues --    2.98776   2.99188   2.99577   3.00272   3.02593
  Beta virt. eigenvalues --    3.05572   3.06890   3.08585   3.10728   3.11436
  Beta virt. eigenvalues --    3.13387   3.14856   3.16104   3.17252   3.17938
  Beta virt. eigenvalues --    3.20147   3.25714   3.27105   3.29742   3.34509
  Beta virt. eigenvalues --    3.39850   3.42649   3.42994   3.45082   3.46993
  Beta virt. eigenvalues --    3.47239   3.49014   3.53075   3.54424   3.55958
  Beta virt. eigenvalues --    3.57264   3.58411   3.62375   3.65035   3.65311
  Beta virt. eigenvalues --    3.65408   3.66370   3.69844   3.70992   3.72794
  Beta virt. eigenvalues --    3.74107   3.74879   3.77984   3.85238   4.01565
  Beta virt. eigenvalues --    4.10481   4.24835   4.47546   4.53517   4.54253
  Beta virt. eigenvalues --    4.58730   4.60000   4.60309   4.62249   4.63762
  Beta virt. eigenvalues --    4.66079   4.71470   4.74252   4.82321   4.89106
  Beta virt. eigenvalues --    4.92926   4.93846   4.95063   4.99605   5.01820
  Beta virt. eigenvalues --    5.07076  41.59342
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    8.874002  -2.817508  -0.342027   0.319355  -0.274534   0.059176
     2  C   -2.817508   9.686212  -0.188413  -0.373509   0.025372  -0.202623
     3  C   -0.342027  -0.188413   5.759529   0.216502  -0.061198  -0.047224
     4  C    0.319355  -0.373509   0.216502   5.465878   0.279313  -0.079808
     5  C   -0.274534   0.025372  -0.061198   0.279313   5.463271   0.069464
     6  N    0.059176  -0.202623  -0.047224  -0.079808   0.069464   7.278633
     7  O    0.191603   0.154427  -0.026283  -0.002454   0.005033   0.011214
     8  O    0.345345  -0.341232   0.047182  -0.005234   0.014849  -0.011914
     9  H    0.027141  -0.026359  -0.018208   0.412974  -0.031690   0.013497
    10  H    0.008742  -0.011391  -0.056833   0.391526  -0.065497   0.037487
    11  H    0.015626  -0.023889   0.369542  -0.018603  -0.018814   0.014758
    12  H   -0.104995  -0.031504   0.437817  -0.038361   0.016539   0.014967
    13  H   -0.024471   0.074546   0.016315  -0.028561   0.379869  -0.053655
    14  H    0.000108  -0.006565  -0.003416  -0.043205   0.356061   0.002214
    15  H   -0.249805   0.564537  -0.028195  -0.025899   0.024425  -0.038795
    16  H    0.085720  -0.087475  -0.003406  -0.002643  -0.003155  -0.001089
    17  C    0.031668  -0.012484  -0.009390   0.001621  -0.002974   0.000610
    18  C   -0.036650  -0.007361   0.004815   0.000540  -0.002858  -0.001658
    19  O   -0.001325   0.017193   0.001132  -0.002282   0.000688  -0.003637
    20  O   -0.000355   0.000115   0.000012   0.000028   0.000007  -0.000038
    21  H    0.000148   0.000781  -0.000235  -0.000114  -0.000172  -0.000047
    22  N   -0.043018  -0.057049   0.002056   0.001576  -0.002210  -0.000522
    23  C   -0.015159  -0.006725   0.000177   0.000251  -0.000191   0.000000
    24  H   -0.002033  -0.004719   0.000566  -0.000208   0.000024  -0.000010
    25  C   -0.000789   0.001022   0.000454  -0.000139   0.000086   0.000072
    26  H    0.001798   0.001763  -0.000040  -0.000039   0.000034   0.000043
    27  H    0.000915   0.000390  -0.000068   0.000067  -0.000044  -0.000047
    28  C   -0.004502  -0.006426  -0.000662   0.000513  -0.000428  -0.000242
    29  H   -0.000021   0.000036  -0.000009   0.000000   0.000001  -0.000003
    30  H    0.000019  -0.000037   0.000018  -0.000002   0.000002   0.000003
    31  H    0.000637   0.000279  -0.000016   0.000013  -0.000019   0.000004
    32  H   -0.000402  -0.000200  -0.000007   0.000010  -0.000007   0.000001
    33  H    0.001569   0.003194   0.000531  -0.000227  -0.000078   0.000044
    34  Cu  -0.016936  -0.581142   0.078311   0.016982  -0.035112  -0.007665
    35  Cl  -0.095976   0.031853  -0.002925  -0.002420   0.003257  -0.001796
    36  O    0.062242   0.001294  -0.001632  -0.002057   0.001694  -0.000589
    37  O   -0.007898   0.038666   0.005504  -0.026959  -0.004256  -0.084780
    38  H   -0.002701  -0.006664  -0.001053   0.000389  -0.000580  -0.000298
    39  H    0.001666   0.001136  -0.008288   0.002171  -0.000792  -0.001115
    40  H    0.002220  -0.002713  -0.002042   0.005189  -0.002598   0.003974
    41  H    0.010671  -0.024750   0.007939   0.000881   0.018483   0.007876
    42  H   -0.091432   0.044854   0.011980  -0.073549  -0.079107   0.231965
    43  H   -0.015438   0.004996   0.000409   0.010740  -0.001953   0.299425
               7          8          9         10         11         12
     1  C    0.191603   0.345345   0.027141   0.008742   0.015626  -0.104995
     2  C    0.154427  -0.341232  -0.026359  -0.011391  -0.023889  -0.031504
     3  C   -0.026283   0.047182  -0.018208  -0.056833   0.369542   0.437817
     4  C   -0.002454  -0.005234   0.412974   0.391526  -0.018603  -0.038361
     5  C    0.005033   0.014849  -0.031690  -0.065497  -0.018814   0.016539
     6  N    0.011214  -0.011914   0.013497   0.037487   0.014758   0.014967
     7  O    8.025133  -0.143608  -0.001029   0.001937  -0.000130   0.004180
     8  O   -0.143608   8.267411   0.002075  -0.007046  -0.003659   0.006614
     9  H   -0.001029   0.002075   0.484374  -0.032621  -0.010390   0.000585
    10  H    0.001937  -0.007046  -0.032621   0.538212   0.011151  -0.004917
    11  H   -0.000130  -0.003659  -0.010390   0.011151   0.503313  -0.034885
    12  H    0.004180   0.006614   0.000585  -0.004917  -0.034885   0.513127
    13  H    0.000207   0.000906  -0.000912  -0.018557   0.000904  -0.001044
    14  H    0.000600  -0.001862  -0.011652   0.017525   0.004213   0.003012
    15  H    0.010427   0.010824  -0.001699  -0.001715  -0.021811   0.012063
    16  H    0.201391   0.019659  -0.000063   0.000023   0.000789   0.000016
    17  C    0.000877   0.019845   0.000026  -0.000302  -0.000337   0.000582
    18  C    0.000264  -0.031850  -0.000064   0.000467   0.000287  -0.000657
    19  O   -0.000520   0.002549  -0.000092   0.000488   0.000010  -0.000047
    20  O   -0.000009  -0.000213   0.000002  -0.000004   0.000000   0.000021
    21  H    0.000013   0.000729  -0.000013   0.000049  -0.000004   0.000027
    22  N   -0.002042  -0.015668   0.000033   0.000362  -0.000044   0.000050
    23  C   -0.001041  -0.005784   0.000005   0.000059  -0.000015  -0.000042
    24  H   -0.000244  -0.001915  -0.000003   0.000020  -0.000025   0.000077
    25  C   -0.000321  -0.002488  -0.000001  -0.000006   0.000010   0.000032
    26  H    0.000005   0.001973  -0.000002   0.000006   0.000003   0.000012
    27  H   -0.000047  -0.000823   0.000003  -0.000009   0.000000  -0.000019
    28  C    0.000277  -0.004419   0.000002   0.000092  -0.000009  -0.000065
    29  H    0.000013   0.000074   0.000000  -0.000001   0.000000   0.000000
    30  H   -0.000014  -0.000104   0.000000   0.000002   0.000000   0.000002
    31  H   -0.000006   0.000169   0.000000   0.000008   0.000001  -0.000002
    32  H    0.000007  -0.000072   0.000001  -0.000007   0.000000  -0.000001
    33  H   -0.000042   0.001568  -0.000016   0.000168   0.000013   0.000116
    34  Cu  -0.030733   0.196794   0.001563   0.000993   0.001270  -0.000239
    35  Cl  -0.021642   0.024655  -0.000066  -0.000113  -0.000363   0.001046
    36  O    0.010986  -0.001185  -0.000197   0.000230  -0.000401  -0.000039
    37  O   -0.001045   0.003598  -0.002495   0.004331   0.000018   0.000356
    38  H    0.001450  -0.003502  -0.000069   0.000518   0.000060  -0.000368
    39  H   -0.001229   0.003574   0.000167  -0.001632   0.000021  -0.001004
    40  H    0.000000   0.000784   0.000294   0.000389  -0.000114   0.000034
    41  H   -0.000439   0.000557   0.000651  -0.004075   0.000131  -0.000575
    42  H    0.000567  -0.006618  -0.006241   0.017200   0.000521   0.008805
    43  H   -0.000554  -0.001600   0.000736   0.000111   0.002236  -0.000686
              13         14         15         16         17         18
     1  C   -0.024471   0.000108  -0.249805   0.085720   0.031668  -0.036650
     2  C    0.074546  -0.006565   0.564537  -0.087475  -0.012484  -0.007361
     3  C    0.016315  -0.003416  -0.028195  -0.003406  -0.009390   0.004815
     4  C   -0.028561  -0.043205  -0.025899  -0.002643   0.001621   0.000540
     5  C    0.379869   0.356061   0.024425  -0.003155  -0.002974  -0.002858
     6  N   -0.053655   0.002214  -0.038795  -0.001089   0.000610  -0.001658
     7  O    0.000207   0.000600   0.010427   0.201391   0.000877   0.000264
     8  O    0.000906  -0.001862   0.010824   0.019659   0.019845  -0.031850
     9  H   -0.000912  -0.011652  -0.001699  -0.000063   0.000026  -0.000064
    10  H   -0.018557   0.017525  -0.001715   0.000023  -0.000302   0.000467
    11  H    0.000904   0.004213  -0.021811   0.000789  -0.000337   0.000287
    12  H   -0.001044   0.003012   0.012063   0.000016   0.000582  -0.000657
    13  H    0.506983  -0.042161   0.001693   0.000107  -0.000473  -0.000284
    14  H   -0.042161   0.503880  -0.000193   0.000608  -0.000028   0.000001
    15  H    0.001693  -0.000193   0.490490  -0.007294   0.001430  -0.000863
    16  H    0.000107   0.000608  -0.007294   0.315716   0.000539  -0.000959
    17  C   -0.000473  -0.000028   0.001430   0.000539   7.544421  -3.914194
    18  C   -0.000284   0.000001  -0.000863  -0.000959  -3.914194  13.308241
    19  O   -0.000344   0.000074   0.000429  -0.000055   0.445212  -0.170284
    20  O   -0.000024   0.000001   0.000007  -0.000001   0.356933  -0.105662
    21  H   -0.000031   0.000006   0.000058   0.000003  -0.015130   0.028648
    22  N   -0.000307   0.000023  -0.000954   0.000424   0.987679  -1.902751
    23  C   -0.000032   0.000000   0.000003   0.000035   0.202104  -0.609936
    24  H   -0.000032   0.000019  -0.000080   0.000156   0.118271  -0.331532
    25  C    0.000003   0.000002  -0.000082  -0.000032  -0.170221   0.653595
    26  H    0.000001   0.000002   0.000075  -0.000022  -0.013969   0.048189
    27  H   -0.000001  -0.000001  -0.000032   0.000032   0.027610  -0.088952
    28  C   -0.000046   0.000003   0.000007   0.000046   0.513520  -1.632215
    29  H    0.000001   0.000000   0.000001   0.000003   0.002661   0.010336
    30  H    0.000000   0.000000  -0.000002  -0.000002   0.006071  -0.002573
    31  H   -0.000003   0.000000   0.000008  -0.000005  -0.031779  -0.024257
    32  H    0.000001   0.000000  -0.000004   0.000002   0.055020  -0.132130
    33  H   -0.000049   0.000010   0.000046  -0.000063  -0.111756   0.443551
    34  Cu  -0.003070  -0.000328  -0.019597   0.013922  -0.584083   0.658366
    35  Cl   0.000085   0.000076   0.004301   0.001371  -0.004289   0.044387
    36  O   -0.000006   0.000068   0.000588   0.000204   0.029900  -0.048847
    37  O   -0.001948   0.001147   0.002133  -0.000299   0.010739  -0.014878
    38  H   -0.000072   0.000035   0.000127   0.000211  -0.002703   0.002853
    39  H    0.000272  -0.000182   0.000390   0.000592   0.012916  -0.009388
    40  H   -0.003043   0.000378  -0.000065  -0.000034  -0.002105   0.005370
    41  H    0.005107  -0.001312  -0.002220   0.000178  -0.019675  -0.031251
    42  H   -0.016447   0.022203   0.026373   0.000060   0.011144   0.009693
    43  H   -0.002934  -0.006140  -0.008808   0.000209  -0.000649  -0.000243
              19         20         21         22         23         24
     1  C   -0.001325  -0.000355   0.000148  -0.043018  -0.015159  -0.002033
     2  C    0.017193   0.000115   0.000781  -0.057049  -0.006725  -0.004719
     3  C    0.001132   0.000012  -0.000235   0.002056   0.000177   0.000566
     4  C   -0.002282   0.000028  -0.000114   0.001576   0.000251  -0.000208
     5  C    0.000688   0.000007  -0.000172  -0.002210  -0.000191   0.000024
     6  N   -0.003637  -0.000038  -0.000047  -0.000522   0.000000  -0.000010
     7  O   -0.000520  -0.000009   0.000013  -0.002042  -0.001041  -0.000244
     8  O    0.002549  -0.000213   0.000729  -0.015668  -0.005784  -0.001915
     9  H   -0.000092   0.000002  -0.000013   0.000033   0.000005  -0.000003
    10  H    0.000488  -0.000004   0.000049   0.000362   0.000059   0.000020
    11  H    0.000010   0.000000  -0.000004  -0.000044  -0.000015  -0.000025
    12  H   -0.000047   0.000021   0.000027   0.000050  -0.000042   0.000077
    13  H   -0.000344  -0.000024  -0.000031  -0.000307  -0.000032  -0.000032
    14  H    0.000074   0.000001   0.000006   0.000023   0.000000   0.000019
    15  H    0.000429   0.000007   0.000058  -0.000954   0.000003  -0.000080
    16  H   -0.000055  -0.000001   0.000003   0.000424   0.000035   0.000156
    17  C    0.445212   0.356933  -0.015130   0.987679   0.202104   0.118271
    18  C   -0.170284  -0.105662   0.028648  -1.902751  -0.609936  -0.331532
    19  O    8.339644  -0.124712  -0.003866  -0.070339   0.000556  -0.004936
    20  O   -0.124712   8.102302   0.226801   0.015818  -0.007694   0.000836
    21  H   -0.003866   0.226801   0.315368   0.007836   0.003479  -0.000487
    22  N   -0.070339   0.015818   0.007836   8.079926   0.196861   0.472195
    23  C    0.000556  -0.007694   0.003479   0.196861   5.592197  -0.035584
    24  H   -0.004936   0.000836  -0.000487   0.472195  -0.035584   0.339219
    25  C    0.000964   0.023676  -0.004253  -0.339655   0.109827  -0.018911
    26  H    0.002370   0.000050  -0.000026  -0.047531   0.374280  -0.017038
    27  H   -0.000537   0.000402   0.000005   0.019964   0.390495   0.016946
    28  C   -0.012747  -0.059344   0.006187   0.280488   0.139644   0.043536
    29  H   -0.000424   0.000553  -0.000041   0.021719  -0.046500   0.010896
    30  H    0.000554   0.000277  -0.000065   0.017211  -0.045038  -0.000642
    31  H    0.002249  -0.007008   0.001694   0.015012   0.008918  -0.002752
    32  H   -0.003549  -0.000425   0.000500   0.020579   0.013097   0.002076
    33  H    0.001435  -0.004601   0.001591  -0.003147  -0.024844   0.002971
    34  Cu   0.082083  -0.003689  -0.004970  -0.351264  -0.155697  -0.035330
    35  Cl  -0.024563   0.000193  -0.000204   0.010975  -0.031378   0.008203
    36  O    0.004419  -0.000822   0.000642  -0.028616  -0.015440   0.002846
    37  O    0.013607   0.000625   0.001955   0.001284   0.000394  -0.000182
    38  H    0.003410   0.000137  -0.000053   0.003196   0.004757   0.000018
    39  H   -0.004685  -0.000289   0.000067   0.006080   0.003451  -0.000553
    40  H   -0.001273   0.000027   0.000006   0.000650   0.000199  -0.000033
    41  H    0.021076   0.004198  -0.013187  -0.002292  -0.001478   0.000150
    42  H    0.004733  -0.000800   0.002931  -0.003013  -0.001146   0.000279
    43  H   -0.000697  -0.000002  -0.000109   0.000167  -0.000057   0.000110
              25         26         27         28         29         30
     1  C   -0.000789   0.001798   0.000915  -0.004502  -0.000021   0.000019
     2  C    0.001022   0.001763   0.000390  -0.006426   0.000036  -0.000037
     3  C    0.000454  -0.000040  -0.000068  -0.000662  -0.000009   0.000018
     4  C   -0.000139  -0.000039   0.000067   0.000513   0.000000  -0.000002
     5  C    0.000086   0.000034  -0.000044  -0.000428   0.000001   0.000002
     6  N    0.000072   0.000043  -0.000047  -0.000242  -0.000003   0.000003
     7  O   -0.000321   0.000005  -0.000047   0.000277   0.000013  -0.000014
     8  O   -0.002488   0.001973  -0.000823  -0.004419   0.000074  -0.000104
     9  H   -0.000001  -0.000002   0.000003   0.000002   0.000000   0.000000
    10  H   -0.000006   0.000006  -0.000009   0.000092  -0.000001   0.000002
    11  H    0.000010   0.000003   0.000000  -0.000009   0.000000   0.000000
    12  H    0.000032   0.000012  -0.000019  -0.000065   0.000000   0.000002
    13  H    0.000003   0.000001  -0.000001  -0.000046   0.000001   0.000000
    14  H    0.000002   0.000002  -0.000001   0.000003   0.000000   0.000000
    15  H   -0.000082   0.000075  -0.000032   0.000007   0.000001  -0.000002
    16  H   -0.000032  -0.000022   0.000032   0.000046   0.000003  -0.000002
    17  C   -0.170221  -0.013969   0.027610   0.513520   0.002661   0.006071
    18  C    0.653595   0.048189  -0.088952  -1.632215   0.010336  -0.002573
    19  O    0.000964   0.002370  -0.000537  -0.012747  -0.000424   0.000554
    20  O    0.023676   0.000050   0.000402  -0.059344   0.000553   0.000277
    21  H   -0.004253  -0.000026   0.000005   0.006187  -0.000041  -0.000065
    22  N   -0.339655  -0.047531   0.019964   0.280488   0.021719   0.017211
    23  C    0.109827   0.374280   0.390495   0.139644  -0.046500  -0.045038
    24  H   -0.018911  -0.017038   0.016946   0.043536   0.010896  -0.000642
    25  C    5.560421  -0.014740  -0.053858  -0.129272   0.399437   0.414438
    26  H   -0.014740   0.530231  -0.053663   0.009858  -0.019915   0.012220
    27  H   -0.053858  -0.053663   0.557315   0.010959   0.018709  -0.020119
    28  C   -0.129272   0.009858   0.010959   6.641148  -0.063762  -0.033555
    29  H    0.399437  -0.019915   0.018709  -0.063762   0.531590  -0.035915
    30  H    0.414438   0.012220  -0.020119  -0.033555  -0.035915   0.530083
    31  H   -0.059944   0.006158  -0.004053   0.391832  -0.012100   0.009849
    32  H   -0.021128  -0.003160   0.004421   0.438320   0.006109  -0.014634
    33  H   -0.001086   0.003233  -0.006537  -0.055710   0.000333   0.006122
    34  Cu  -0.007152   0.005361   0.007318  -0.246497   0.006216  -0.010871
    35  Cl   0.015662  -0.006447   0.006667  -0.010173   0.001507  -0.000488
    36  O    0.010062   0.002045  -0.005517  -0.023632  -0.000084   0.000119
    37  O   -0.000213  -0.000003  -0.000011   0.000637  -0.000001   0.000001
    38  H   -0.005100   0.001061  -0.002452   0.007249  -0.000225   0.000589
    39  H   -0.002329  -0.000342   0.002156   0.003872   0.000109  -0.000344
    40  H   -0.000194  -0.000019   0.000040   0.000599   0.000000  -0.000007
    41  H    0.002509   0.000170  -0.000414   0.000810  -0.000002   0.000162
    42  H   -0.000018   0.000078  -0.000112  -0.001565   0.000000  -0.000020
    43  H    0.000021  -0.000010   0.000018   0.000054   0.000000   0.000001
              31         32         33         34         35         36
     1  C    0.000637  -0.000402   0.001569  -0.016936  -0.095976   0.062242
     2  C    0.000279  -0.000200   0.003194  -0.581142   0.031853   0.001294
     3  C   -0.000016  -0.000007   0.000531   0.078311  -0.002925  -0.001632
     4  C    0.000013   0.000010  -0.000227   0.016982  -0.002420  -0.002057
     5  C   -0.000019  -0.000007  -0.000078  -0.035112   0.003257   0.001694
     6  N    0.000004   0.000001   0.000044  -0.007665  -0.001796  -0.000589
     7  O   -0.000006   0.000007  -0.000042  -0.030733  -0.021642   0.010986
     8  O    0.000169  -0.000072   0.001568   0.196794   0.024655  -0.001185
     9  H    0.000000   0.000001  -0.000016   0.001563  -0.000066  -0.000197
    10  H    0.000008  -0.000007   0.000168   0.000993  -0.000113   0.000230
    11  H    0.000001   0.000000   0.000013   0.001270  -0.000363  -0.000401
    12  H   -0.000002  -0.000001   0.000116  -0.000239   0.001046  -0.000039
    13  H   -0.000003   0.000001  -0.000049  -0.003070   0.000085  -0.000006
    14  H    0.000000   0.000000   0.000010  -0.000328   0.000076   0.000068
    15  H    0.000008  -0.000004   0.000046  -0.019597   0.004301   0.000588
    16  H   -0.000005   0.000002  -0.000063   0.013922   0.001371   0.000204
    17  C   -0.031779   0.055020  -0.111756  -0.584083  -0.004289   0.029900
    18  C   -0.024257  -0.132130   0.443551   0.658366   0.044387  -0.048847
    19  O    0.002249  -0.003549   0.001435   0.082083  -0.024563   0.004419
    20  O   -0.007008  -0.000425  -0.004601  -0.003689   0.000193  -0.000822
    21  H    0.001694   0.000500   0.001591  -0.004970  -0.000204   0.000642
    22  N    0.015012   0.020579  -0.003147  -0.351264   0.010975  -0.028616
    23  C    0.008918   0.013097  -0.024844  -0.155697  -0.031378  -0.015440
    24  H   -0.002752   0.002076   0.002971  -0.035330   0.008203   0.002846
    25  C   -0.059944  -0.021128  -0.001086  -0.007152   0.015662   0.010062
    26  H    0.006158  -0.003160   0.003233   0.005361  -0.006447   0.002045
    27  H   -0.004053   0.004421  -0.006537   0.007318   0.006667  -0.005517
    28  C    0.391832   0.438320  -0.055710  -0.246497  -0.010173  -0.023632
    29  H   -0.012100   0.006109   0.000333   0.006216   0.001507  -0.000084
    30  H    0.009849  -0.014634   0.006122  -0.010871  -0.000488   0.000119
    31  H    0.533190  -0.040535   0.012468   0.011516  -0.001867   0.000044
    32  H   -0.040535   0.520859  -0.016446  -0.008964   0.000566  -0.000751
    33  H    0.012468  -0.016446   0.470669   0.048233  -0.001400   0.008656
    34  Cu   0.011516  -0.008964   0.048233  29.818461   0.050956   0.068592
    35  Cl  -0.001867   0.000566  -0.001400   0.050956  17.487874  -0.019663
    36  O    0.000044  -0.000751   0.008656   0.068592  -0.019663   7.966370
    37  O    0.000026  -0.000033  -0.000349  -0.001652   0.002079  -0.000144
    38  H    0.000345  -0.000176   0.000639  -0.004762  -0.001583   0.283980
    39  H   -0.000115   0.000240  -0.004620  -0.017902   0.000687   0.286918
    40  H    0.000103   0.000006   0.000260   0.005586  -0.000378  -0.000300
    41  H   -0.000823   0.000079  -0.002949   0.008136  -0.000171   0.000443
    42  H    0.000093  -0.000042   0.001317  -0.053184  -0.001429   0.005608
    43  H    0.000000   0.000000   0.000002   0.005321  -0.002365  -0.000211
              37         38         39         40         41         42
     1  C   -0.007898  -0.002701   0.001666   0.002220   0.010671  -0.091432
     2  C    0.038666  -0.006664   0.001136  -0.002713  -0.024750   0.044854
     3  C    0.005504  -0.001053  -0.008288  -0.002042   0.007939   0.011980
     4  C   -0.026959   0.000389   0.002171   0.005189   0.000881  -0.073549
     5  C   -0.004256  -0.000580  -0.000792  -0.002598   0.018483  -0.079107
     6  N   -0.084780  -0.000298  -0.001115   0.003974   0.007876   0.231965
     7  O   -0.001045   0.001450  -0.001229   0.000000  -0.000439   0.000567
     8  O    0.003598  -0.003502   0.003574   0.000784   0.000557  -0.006618
     9  H   -0.002495  -0.000069   0.000167   0.000294   0.000651  -0.006241
    10  H    0.004331   0.000518  -0.001632   0.000389  -0.004075   0.017200
    11  H    0.000018   0.000060   0.000021  -0.000114   0.000131   0.000521
    12  H    0.000356  -0.000368  -0.001004   0.000034  -0.000575   0.008805
    13  H   -0.001948  -0.000072   0.000272  -0.003043   0.005107  -0.016447
    14  H    0.001147   0.000035  -0.000182   0.000378  -0.001312   0.022203
    15  H    0.002133   0.000127   0.000390  -0.000065  -0.002220   0.026373
    16  H   -0.000299   0.000211   0.000592  -0.000034   0.000178   0.000060
    17  C    0.010739  -0.002703   0.012916  -0.002105  -0.019675   0.011144
    18  C   -0.014878   0.002853  -0.009388   0.005370  -0.031251   0.009693
    19  O    0.013607   0.003410  -0.004685  -0.001273   0.021076   0.004733
    20  O    0.000625   0.000137  -0.000289   0.000027   0.004198  -0.000800
    21  H    0.001955  -0.000053   0.000067   0.000006  -0.013187   0.002931
    22  N    0.001284   0.003196   0.006080   0.000650  -0.002292  -0.003013
    23  C    0.000394   0.004757   0.003451   0.000199  -0.001478  -0.001146
    24  H   -0.000182   0.000018  -0.000553  -0.000033   0.000150   0.000279
    25  C   -0.000213  -0.005100  -0.002329  -0.000194   0.002509  -0.000018
    26  H   -0.000003   0.001061  -0.000342  -0.000019   0.000170   0.000078
    27  H   -0.000011  -0.002452   0.002156   0.000040  -0.000414  -0.000112
    28  C    0.000637   0.007249   0.003872   0.000599   0.000810  -0.001565
    29  H   -0.000001  -0.000225   0.000109   0.000000  -0.000002   0.000000
    30  H    0.000001   0.000589  -0.000344  -0.000007   0.000162  -0.000020
    31  H    0.000026   0.000345  -0.000115   0.000103  -0.000823   0.000093
    32  H   -0.000033  -0.000176   0.000240   0.000006   0.000079  -0.000042
    33  H   -0.000349   0.000639  -0.004620   0.000260  -0.002949   0.001317
    34  Cu  -0.001652  -0.004762  -0.017902   0.005586   0.008136  -0.053184
    35  Cl   0.002079  -0.001583   0.000687  -0.000378  -0.000171  -0.001429
    36  O   -0.000144   0.283980   0.286918  -0.000300   0.000443   0.005608
    37  O    8.334901  -0.000028  -0.000137   0.266909   0.228454   0.089206
    38  H   -0.000028   0.279543  -0.016368   0.000096   0.000507  -0.000888
    39  H   -0.000137  -0.016368   0.285880   0.000104  -0.000056  -0.000908
    40  H    0.266909   0.000096   0.000104   0.335851  -0.020940  -0.009046
    41  H    0.228454   0.000507  -0.000056  -0.020940   0.334900  -0.060761
    42  H    0.089206  -0.000888  -0.000908  -0.009046  -0.060761   0.459683
    43  H   -0.009728   0.000035   0.000001   0.000689   0.003907  -0.027655
              43
     1  C   -0.015438
     2  C    0.004996
     3  C    0.000409
     4  C    0.010740
     5  C   -0.001953
     6  N    0.299425
     7  O   -0.000554
     8  O   -0.001600
     9  H    0.000736
    10  H    0.000111
    11  H    0.002236
    12  H   -0.000686
    13  H   -0.002934
    14  H   -0.006140
    15  H   -0.008808
    16  H    0.000209
    17  C   -0.000649
    18  C   -0.000243
    19  O   -0.000697
    20  O   -0.000002
    21  H   -0.000109
    22  N    0.000167
    23  C   -0.000057
    24  H    0.000110
    25  C    0.000021
    26  H   -0.000010
    27  H    0.000018
    28  C    0.000054
    29  H    0.000000
    30  H    0.000001
    31  H    0.000000
    32  H    0.000000
    33  H    0.000002
    34  Cu   0.005321
    35  Cl  -0.002365
    36  O   -0.000211
    37  O   -0.009728
    38  H    0.000035
    39  H    0.000001
    40  H    0.000689
    41  H    0.003907
    42  H   -0.027655
    43  H    0.305081
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C   -0.017029   0.018525  -0.004601   0.002716  -0.001435  -0.000823
     2  C    0.018525  -0.050751   0.015344  -0.000295   0.002617   0.006456
     3  C   -0.004601   0.015344  -0.007044  -0.001890   0.000215  -0.001928
     4  C    0.002716  -0.000295  -0.001890  -0.000103   0.000476  -0.000613
     5  C   -0.001435   0.002617   0.000215   0.000476  -0.002783  -0.000740
     6  N   -0.000823   0.006456  -0.001928  -0.000613  -0.000740  -0.003064
     7  O    0.000080  -0.004671   0.000384  -0.000051  -0.000073  -0.000106
     8  O   -0.000807   0.005072  -0.001429  -0.000179   0.000388   0.000124
     9  H   -0.000298   0.000718  -0.000323  -0.000106   0.000080  -0.000072
    10  H    0.000823  -0.000374  -0.000316   0.000014  -0.000070  -0.000071
    11  H    0.000338   0.000254  -0.000205  -0.000023  -0.000070  -0.000083
    12  H   -0.001156   0.000586   0.000284  -0.000211   0.000332  -0.000013
    13  H   -0.000125  -0.000093   0.000170   0.000145  -0.000140   0.000004
    14  H    0.000266  -0.000052  -0.000141  -0.000061   0.000012  -0.000036
    15  H   -0.002107  -0.001336   0.001661   0.000099   0.000523   0.000495
    16  H   -0.000420   0.000680  -0.000142  -0.000045   0.000002   0.000022
    17  C    0.005300   0.000574   0.000423  -0.000069   0.000225  -0.000102
    18  C   -0.005073  -0.000601  -0.000118   0.000010  -0.000074   0.000155
    19  O   -0.001964  -0.000504  -0.000107   0.000019  -0.000090  -0.000125
    20  O    0.000026  -0.000012   0.000004  -0.000003   0.000006  -0.000001
    21  H    0.000055  -0.000030   0.000026  -0.000005   0.000018   0.000004
    22  N    0.007164   0.000940   0.000022  -0.000012   0.000082  -0.000089
    23  C    0.001532   0.000543  -0.000036  -0.000005   0.000012  -0.000021
    24  H    0.000072   0.000020  -0.000025   0.000009  -0.000011  -0.000010
    25  C   -0.000463  -0.000030  -0.000010   0.000001  -0.000005  -0.000001
    26  H   -0.000128  -0.000011   0.000005  -0.000001   0.000000  -0.000002
    27  H    0.000200  -0.000025   0.000010  -0.000001   0.000005   0.000006
    28  C    0.001626   0.000254   0.000030  -0.000016   0.000038  -0.000006
    29  H   -0.000023  -0.000004   0.000000   0.000000   0.000000   0.000000
    30  H    0.000005   0.000002   0.000000   0.000000   0.000000   0.000000
    31  H    0.000021   0.000004   0.000001   0.000000   0.000001   0.000000
    32  H    0.000020   0.000003   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000442  -0.000170  -0.000014   0.000013  -0.000018   0.000016
    34  Cu   0.000928   0.010638  -0.001024  -0.000478   0.001218   0.000432
    35  Cl  -0.000680  -0.000603  -0.000017   0.000068  -0.000042  -0.000150
    36  O   -0.003921  -0.000753  -0.000395   0.000177  -0.000276  -0.000097
    37  O    0.000118   0.000605  -0.000329   0.000125  -0.000228   0.000018
    38  H    0.000200  -0.000073  -0.000063   0.000011  -0.000006  -0.000025
    39  H    0.000121   0.000253   0.000224   0.000004   0.000038   0.000079
    40  H    0.000101  -0.000192   0.000035  -0.000097   0.000152   0.000027
    41  H   -0.000148   0.001099  -0.000394   0.000187  -0.000344  -0.000229
    42  H   -0.001848  -0.000319   0.001513  -0.000046   0.000496   0.000563
    43  H    0.000759  -0.000541  -0.000299   0.000149  -0.000257   0.000073
               7          8          9         10         11         12
     1  C    0.000080  -0.000807  -0.000298   0.000823   0.000338  -0.001156
     2  C   -0.004671   0.005072   0.000718  -0.000374   0.000254   0.000586
     3  C    0.000384  -0.001429  -0.000323  -0.000316  -0.000205   0.000284
     4  C   -0.000051  -0.000179  -0.000106   0.000014  -0.000023  -0.000211
     5  C   -0.000073   0.000388   0.000080  -0.000070  -0.000070   0.000332
     6  N   -0.000106   0.000124  -0.000072  -0.000071  -0.000083  -0.000013
     7  O    0.001894  -0.001917   0.000015  -0.000038  -0.000061   0.000242
     8  O   -0.001917   0.078372  -0.000012  -0.000007  -0.000025  -0.000128
     9  H    0.000015  -0.000012  -0.000068  -0.000016  -0.000016   0.000014
    10  H   -0.000038  -0.000007  -0.000016  -0.000083  -0.000004  -0.000039
    11  H   -0.000061  -0.000025  -0.000016  -0.000004   0.000005  -0.000062
    12  H    0.000242  -0.000128   0.000014  -0.000039  -0.000062   0.000232
    13  H    0.000010   0.000014   0.000039   0.000003  -0.000006   0.000021
    14  H   -0.000015  -0.000006  -0.000013  -0.000013  -0.000004   0.000005
    15  H    0.000621   0.000031   0.000057   0.000005  -0.000017   0.000045
    16  H   -0.000013   0.000043   0.000001  -0.000004  -0.000002   0.000018
    17  C    0.000094  -0.002317  -0.000001   0.000020   0.000002  -0.000069
    18  C   -0.000114   0.002925   0.000002  -0.000006  -0.000001   0.000034
    19  O    0.000047  -0.001777   0.000001  -0.000030  -0.000002   0.000028
    20  O    0.000001  -0.000084   0.000000  -0.000003   0.000000   0.000001
    21  H    0.000001  -0.000063   0.000001   0.000001   0.000000  -0.000001
    22  N    0.000234   0.001940  -0.000002   0.000003   0.000000  -0.000069
    23  C    0.000039  -0.000513  -0.000001  -0.000001  -0.000001  -0.000004
    24  H    0.000033  -0.000610   0.000000   0.000000  -0.000001   0.000003
    25  C   -0.000005   0.000169   0.000000   0.000000   0.000000   0.000002
    26  H   -0.000003  -0.000009   0.000000   0.000000   0.000000   0.000001
    27  H    0.000014   0.000038   0.000000   0.000000   0.000000  -0.000003
    28  C    0.000025  -0.000840   0.000000  -0.000006  -0.000001  -0.000004
    29  H    0.000000  -0.000003   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    31  H   -0.000001   0.000031   0.000000   0.000000   0.000000   0.000000
    32  H    0.000000  -0.000002   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000008  -0.000020   0.000001   0.000001   0.000000   0.000008
    34  Cu   0.002345  -0.024610  -0.000042   0.000026  -0.000030  -0.000102
    35  Cl   0.000735  -0.011915   0.000003  -0.000010  -0.000004   0.000020
    36  O   -0.000141  -0.011377   0.000003   0.000022   0.000000   0.000127
    37  O   -0.000024   0.000281  -0.000010   0.000020   0.000001  -0.000017
    38  H    0.000051   0.000265   0.000000  -0.000012  -0.000001  -0.000015
    39  H   -0.000041   0.000773   0.000002   0.000042   0.000007  -0.000028
    40  H   -0.000002   0.000031  -0.000004  -0.000008   0.000001  -0.000006
    41  H    0.000019  -0.000172  -0.000005   0.000018  -0.000005   0.000008
    42  H    0.000004   0.000114   0.000049   0.000103   0.000020   0.000017
    43  H   -0.000018   0.000012   0.000001  -0.000003  -0.000012   0.000009
              13         14         15         16         17         18
     1  C   -0.000125   0.000266  -0.002107  -0.000420   0.005300  -0.005073
     2  C   -0.000093  -0.000052  -0.001336   0.000680   0.000574  -0.000601
     3  C    0.000170  -0.000141   0.001661  -0.000142   0.000423  -0.000118
     4  C    0.000145  -0.000061   0.000099  -0.000045  -0.000069   0.000010
     5  C   -0.000140   0.000012   0.000523   0.000002   0.000225  -0.000074
     6  N    0.000004  -0.000036   0.000495   0.000022  -0.000102   0.000155
     7  O    0.000010  -0.000015   0.000621  -0.000013   0.000094  -0.000114
     8  O    0.000014  -0.000006   0.000031   0.000043  -0.002317   0.002925
     9  H    0.000039  -0.000013   0.000057   0.000001  -0.000001   0.000002
    10  H    0.000003  -0.000013   0.000005  -0.000004   0.000020  -0.000006
    11  H   -0.000006  -0.000004  -0.000017  -0.000002   0.000002  -0.000001
    12  H    0.000021   0.000005   0.000045   0.000018  -0.000069   0.000034
    13  H   -0.000058   0.000013   0.000004   0.000001   0.000001  -0.000012
    14  H    0.000013  -0.000023   0.000063  -0.000007   0.000014  -0.000007
    15  H    0.000004   0.000063   0.000321   0.000057  -0.000161   0.000067
    16  H    0.000001  -0.000007   0.000057  -0.000337   0.000064  -0.000057
    17  C    0.000001   0.000014  -0.000161   0.000064  -0.059065   0.072048
    18  C   -0.000012  -0.000007   0.000067  -0.000057   0.072048  -0.101421
    19  O    0.000005  -0.000004   0.000059  -0.000011   0.015392  -0.017007
    20  O    0.000002   0.000000   0.000000   0.000000  -0.001227   0.000957
    21  H   -0.000002   0.000001  -0.000006   0.000001  -0.001552   0.002111
    22  N    0.000004   0.000005  -0.000116   0.000079  -0.039337   0.048678
    23  C    0.000002   0.000000   0.000005   0.000013  -0.013876   0.026207
    24  H    0.000001   0.000000   0.000010   0.000003   0.000686  -0.001774
    25  C   -0.000001   0.000000   0.000003  -0.000004   0.006141  -0.007969
    26  H    0.000000   0.000000   0.000000  -0.000002   0.000105  -0.000760
    27  H    0.000000   0.000000  -0.000004   0.000003  -0.000655   0.002096
    28  C    0.000006   0.000000  -0.000007   0.000012  -0.028422   0.045596
    29  H    0.000000   0.000000   0.000000   0.000000   0.000883  -0.002418
    30  H    0.000000   0.000000   0.000000   0.000000  -0.000448   0.000079
    31  H    0.000000   0.000000  -0.000001   0.000000  -0.001504   0.004234
    32  H    0.000000   0.000000   0.000000   0.000000  -0.000465   0.000419
    33  H   -0.000003  -0.000001   0.000007  -0.000004   0.005599  -0.010017
    34  Cu   0.000146   0.000002  -0.000020  -0.000222   0.031645  -0.047936
    35  Cl   0.000003   0.000003   0.000077   0.000050  -0.002910  -0.001609
    36  O   -0.000011  -0.000004   0.000149  -0.000043   0.010839  -0.014190
    37  O   -0.000012  -0.000004   0.000011  -0.000001   0.000186  -0.000025
    38  H    0.000000   0.000000  -0.000001  -0.000005  -0.000286   0.000359
    39  H   -0.000001   0.000001  -0.000031  -0.000010  -0.000377   0.000274
    40  H    0.000038   0.000000  -0.000014   0.000000  -0.000139   0.000192
    41  H   -0.000045   0.000003   0.000063   0.000002   0.000533  -0.000889
    42  H   -0.000091   0.000052  -0.000222   0.000018  -0.000296   0.000153
    43  H   -0.000008  -0.000035   0.000105  -0.000007   0.000117  -0.000071
              19         20         21         22         23         24
     1  C   -0.001964   0.000026   0.000055   0.007164   0.001532   0.000072
     2  C   -0.000504  -0.000012  -0.000030   0.000940   0.000543   0.000020
     3  C   -0.000107   0.000004   0.000026   0.000022  -0.000036  -0.000025
     4  C    0.000019  -0.000003  -0.000005  -0.000012  -0.000005   0.000009
     5  C   -0.000090   0.000006   0.000018   0.000082   0.000012  -0.000011
     6  N   -0.000125  -0.000001   0.000004  -0.000089  -0.000021  -0.000010
     7  O    0.000047   0.000001   0.000001   0.000234   0.000039   0.000033
     8  O   -0.001777  -0.000084  -0.000063   0.001940  -0.000513  -0.000610
     9  H    0.000001   0.000000   0.000001  -0.000002  -0.000001   0.000000
    10  H   -0.000030  -0.000003   0.000001   0.000003  -0.000001   0.000000
    11  H   -0.000002   0.000000   0.000000   0.000000  -0.000001  -0.000001
    12  H    0.000028   0.000001  -0.000001  -0.000069  -0.000004   0.000003
    13  H    0.000005   0.000002  -0.000002   0.000004   0.000002   0.000001
    14  H   -0.000004   0.000000   0.000001   0.000005   0.000000   0.000000
    15  H    0.000059   0.000000  -0.000006  -0.000116   0.000005   0.000010
    16  H   -0.000011   0.000000   0.000001   0.000079   0.000013   0.000003
    17  C    0.015392  -0.001227  -0.001552  -0.039337  -0.013876   0.000686
    18  C   -0.017007   0.000957   0.002111   0.048678   0.026207  -0.001774
    19  O   -0.003614   0.000771   0.000414   0.005263   0.002005   0.000296
    20  O    0.000771  -0.000143  -0.000153  -0.000266  -0.000350   0.000262
    21  H    0.000414  -0.000153  -0.000152  -0.000471  -0.000182   0.000020
    22  N    0.005263  -0.000266  -0.000471   0.114151  -0.021495  -0.004835
    23  C    0.002005  -0.000350  -0.000182  -0.021495  -0.012028   0.000444
    24  H    0.000296   0.000262   0.000020  -0.004835   0.000444  -0.003070
    25  C   -0.001035   0.000079   0.000102   0.002254   0.006369  -0.000934
    26  H   -0.000024   0.000001  -0.000001   0.000827   0.000183   0.000184
    27  H    0.000147  -0.000031  -0.000006  -0.002081  -0.001090   0.000101
    28  C    0.006223  -0.000616  -0.000688  -0.020072  -0.011634   0.001379
    29  H   -0.000029   0.000023   0.000006   0.001217  -0.000269   0.000133
    30  H    0.000006   0.000004  -0.000005   0.000109  -0.000623   0.000047
    31  H    0.000117  -0.000181  -0.000031  -0.000981  -0.000316  -0.000086
    32  H    0.000096  -0.000022  -0.000021   0.000347  -0.001060   0.000146
    33  H   -0.000532   0.000353   0.000068   0.003244   0.001853   0.000060
    34  Cu  -0.006563  -0.000098   0.000420   0.018748   0.014478   0.001774
    35  Cl   0.002937   0.000112  -0.000046  -0.016153   0.000012   0.001532
    36  O    0.000313   0.000421   0.000086  -0.001479   0.004422   0.000549
    37  O   -0.000117   0.000004   0.000015   0.000026  -0.000009  -0.000020
    38  H   -0.000109  -0.000009  -0.000002  -0.000101  -0.000322  -0.000043
    39  H    0.000190  -0.000011  -0.000020   0.000187  -0.000068  -0.000029
    40  H    0.000026  -0.000042  -0.000001  -0.000058  -0.000014   0.000002
    41  H   -0.000172   0.000189   0.000003   0.000064   0.000091  -0.000042
    42  H    0.000304   0.000011  -0.000024   0.000010   0.000015  -0.000008
    43  H   -0.000032   0.000001   0.000006   0.000063   0.000005  -0.000002
              25         26         27         28         29         30
     1  C   -0.000463  -0.000128   0.000200   0.001626  -0.000023   0.000005
     2  C   -0.000030  -0.000011  -0.000025   0.000254  -0.000004   0.000002
     3  C   -0.000010   0.000005   0.000010   0.000030   0.000000   0.000000
     4  C    0.000001  -0.000001  -0.000001  -0.000016   0.000000   0.000000
     5  C   -0.000005   0.000000   0.000005   0.000038   0.000000   0.000000
     6  N   -0.000001  -0.000002   0.000006  -0.000006   0.000000   0.000000
     7  O   -0.000005  -0.000003   0.000014   0.000025   0.000000   0.000000
     8  O    0.000169  -0.000009   0.000038  -0.000840  -0.000003  -0.000002
     9  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  H    0.000000   0.000000   0.000000  -0.000006   0.000000   0.000000
    11  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    12  H    0.000002   0.000001  -0.000003  -0.000004   0.000000   0.000000
    13  H   -0.000001   0.000000   0.000000   0.000006   0.000000   0.000000
    14  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    15  H    0.000003   0.000000  -0.000004  -0.000007   0.000000   0.000000
    16  H   -0.000004  -0.000002   0.000003   0.000012   0.000000   0.000000
    17  C    0.006141   0.000105  -0.000655  -0.028422   0.000883  -0.000448
    18  C   -0.007969  -0.000760   0.002096   0.045596  -0.002418   0.000079
    19  O   -0.001035  -0.000024   0.000147   0.006223  -0.000029   0.000006
    20  O    0.000079   0.000001  -0.000031  -0.000616   0.000023   0.000004
    21  H    0.000102  -0.000001  -0.000006  -0.000688   0.000006  -0.000005
    22  N    0.002254   0.000827  -0.002081  -0.020072   0.001217   0.000109
    23  C    0.006369   0.000183  -0.001090  -0.011634  -0.000269  -0.000623
    24  H   -0.000934   0.000184   0.000101   0.001379   0.000133   0.000047
    25  C    0.004334   0.000016   0.000480   0.004899  -0.000781  -0.000080
    26  H    0.000016  -0.000138   0.000156   0.000436   0.000020  -0.000039
    27  H    0.000480   0.000156   0.000831  -0.001225   0.000016   0.000087
    28  C    0.004899   0.000436  -0.001225  -0.022067   0.001655   0.000260
    29  H   -0.000781   0.000020   0.000016   0.001655   0.000103   0.000193
    30  H   -0.000080  -0.000039   0.000087   0.000260   0.000193   0.000347
    31  H    0.000388  -0.000005  -0.000053  -0.002025  -0.000087  -0.000071
    32  H    0.000351  -0.000007  -0.000062  -0.000769   0.000156   0.000008
    33  H   -0.001466  -0.000030   0.000250   0.004895  -0.000051   0.000060
    34  Cu  -0.006858  -0.000754   0.001079   0.019463  -0.000652   0.000454
    35  Cl  -0.000165   0.000154  -0.000092   0.001104   0.000101  -0.000040
    36  O   -0.002186  -0.000118   0.001108   0.007309   0.000012  -0.000044
    37  O   -0.000001   0.000001   0.000000   0.000001   0.000000   0.000000
    38  H    0.000101  -0.000035  -0.000038  -0.000326   0.000011  -0.000014
    39  H    0.000033   0.000008   0.000006  -0.000263  -0.000004   0.000010
    40  H    0.000007   0.000001  -0.000004  -0.000075   0.000000   0.000001
    41  H   -0.000076  -0.000008   0.000038   0.000425   0.000005  -0.000009
    42  H    0.000009   0.000004  -0.000001  -0.000010  -0.000001   0.000000
    43  H   -0.000002   0.000000   0.000001   0.000013   0.000000   0.000000
              31         32         33         34         35         36
     1  C    0.000021   0.000020  -0.000442   0.000928  -0.000680  -0.003921
     2  C    0.000004   0.000003  -0.000170   0.010638  -0.000603  -0.000753
     3  C    0.000001   0.000000  -0.000014  -0.001024  -0.000017  -0.000395
     4  C    0.000000   0.000000   0.000013  -0.000478   0.000068   0.000177
     5  C    0.000001   0.000000  -0.000018   0.001218  -0.000042  -0.000276
     6  N    0.000000   0.000000   0.000016   0.000432  -0.000150  -0.000097
     7  O   -0.000001   0.000000  -0.000008   0.002345   0.000735  -0.000141
     8  O    0.000031  -0.000002  -0.000020  -0.024610  -0.011915  -0.011377
     9  H    0.000000   0.000000   0.000001  -0.000042   0.000003   0.000003
    10  H    0.000000   0.000000   0.000001   0.000026  -0.000010   0.000022
    11  H    0.000000   0.000000   0.000000  -0.000030  -0.000004   0.000000
    12  H    0.000000   0.000000   0.000008  -0.000102   0.000020   0.000127
    13  H    0.000000   0.000000  -0.000003   0.000146   0.000003  -0.000011
    14  H    0.000000   0.000000  -0.000001   0.000002   0.000003  -0.000004
    15  H   -0.000001   0.000000   0.000007  -0.000020   0.000077   0.000149
    16  H    0.000000   0.000000  -0.000004  -0.000222   0.000050  -0.000043
    17  C   -0.001504  -0.000465   0.005599   0.031645  -0.002910   0.010839
    18  C    0.004234   0.000419  -0.010017  -0.047936  -0.001609  -0.014190
    19  O    0.000117   0.000096  -0.000532  -0.006563   0.002937   0.000313
    20  O   -0.000181  -0.000022   0.000353  -0.000098   0.000112   0.000421
    21  H   -0.000031  -0.000021   0.000068   0.000420  -0.000046   0.000086
    22  N   -0.000981   0.000347   0.003244   0.018748  -0.016153  -0.001479
    23  C   -0.000316  -0.001060   0.001853   0.014478   0.000012   0.004422
    24  H   -0.000086   0.000146   0.000060   0.001774   0.001532   0.000549
    25  C    0.000388   0.000351  -0.001466  -0.006858  -0.000165  -0.002186
    26  H   -0.000005  -0.000007  -0.000030  -0.000754   0.000154  -0.000118
    27  H   -0.000053  -0.000062   0.000250   0.001079  -0.000092   0.001108
    28  C   -0.002025  -0.000769   0.004895   0.019463   0.001104   0.007309
    29  H   -0.000087   0.000156  -0.000051  -0.000652   0.000101   0.000012
    30  H   -0.000071   0.000008   0.000060   0.000454  -0.000040  -0.000044
    31  H   -0.000215  -0.000297   0.000071   0.000631  -0.000168  -0.000057
    32  H   -0.000297   0.001134   0.000329   0.000360   0.000000   0.000141
    33  H    0.000071   0.000329   0.000312  -0.002716   0.000183  -0.001053
    34  Cu   0.000631   0.000360  -0.002716   0.775644  -0.003426  -0.018293
    35  Cl  -0.000168   0.000000   0.000183  -0.003426   0.109631   0.005931
    36  O   -0.000057   0.000141  -0.001053  -0.018293   0.005931   0.044697
    37  O    0.000001   0.000000   0.000003  -0.000460  -0.000069  -0.000106
    38  H    0.000002  -0.000013   0.000065   0.001647  -0.000238  -0.001062
    39  H    0.000002  -0.000002   0.000046  -0.000157   0.000069  -0.001812
    40  H    0.000000  -0.000002   0.000020  -0.000214  -0.000015   0.000072
    41  H    0.000004   0.000016  -0.000079   0.000955   0.000049  -0.000430
    42  H    0.000001   0.000001  -0.000015  -0.000004  -0.000064  -0.000212
    43  H    0.000000   0.000000  -0.000006   0.000200  -0.000027  -0.000032
              37         38         39         40         41         42
     1  C    0.000118   0.000200   0.000121   0.000101  -0.000148  -0.001848
     2  C    0.000605  -0.000073   0.000253  -0.000192   0.001099  -0.000319
     3  C   -0.000329  -0.000063   0.000224   0.000035  -0.000394   0.001513
     4  C    0.000125   0.000011   0.000004  -0.000097   0.000187  -0.000046
     5  C   -0.000228  -0.000006   0.000038   0.000152  -0.000344   0.000496
     6  N    0.000018  -0.000025   0.000079   0.000027  -0.000229   0.000563
     7  O   -0.000024   0.000051  -0.000041  -0.000002   0.000019   0.000004
     8  O    0.000281   0.000265   0.000773   0.000031  -0.000172   0.000114
     9  H   -0.000010   0.000000   0.000002  -0.000004  -0.000005   0.000049
    10  H    0.000020  -0.000012   0.000042  -0.000008   0.000018   0.000103
    11  H    0.000001  -0.000001   0.000007   0.000001  -0.000005   0.000020
    12  H   -0.000017  -0.000015  -0.000028  -0.000006   0.000008   0.000017
    13  H   -0.000012   0.000000  -0.000001   0.000038  -0.000045  -0.000091
    14  H   -0.000004   0.000000   0.000001   0.000000   0.000003   0.000052
    15  H    0.000011  -0.000001  -0.000031  -0.000014   0.000063  -0.000222
    16  H   -0.000001  -0.000005  -0.000010   0.000000   0.000002   0.000018
    17  C    0.000186  -0.000286  -0.000377  -0.000139   0.000533  -0.000296
    18  C   -0.000025   0.000359   0.000274   0.000192  -0.000889   0.000153
    19  O   -0.000117  -0.000109   0.000190   0.000026  -0.000172   0.000304
    20  O    0.000004  -0.000009  -0.000011  -0.000042   0.000189   0.000011
    21  H    0.000015  -0.000002  -0.000020  -0.000001   0.000003  -0.000024
    22  N    0.000026  -0.000101   0.000187  -0.000058   0.000064   0.000010
    23  C   -0.000009  -0.000322  -0.000068  -0.000014   0.000091   0.000015
    24  H   -0.000020  -0.000043  -0.000029   0.000002  -0.000042  -0.000008
    25  C   -0.000001   0.000101   0.000033   0.000007  -0.000076   0.000009
    26  H    0.000001  -0.000035   0.000008   0.000001  -0.000008   0.000004
    27  H    0.000000  -0.000038   0.000006  -0.000004   0.000038  -0.000001
    28  C    0.000001  -0.000326  -0.000263  -0.000075   0.000425  -0.000010
    29  H    0.000000   0.000011  -0.000004   0.000000   0.000005  -0.000001
    30  H    0.000000  -0.000014   0.000010   0.000001  -0.000009   0.000000
    31  H    0.000001   0.000002   0.000002   0.000000   0.000004   0.000001
    32  H    0.000000  -0.000013  -0.000002  -0.000002   0.000016   0.000001
    33  H    0.000003   0.000065   0.000046   0.000020  -0.000079  -0.000015
    34  Cu  -0.000460   0.001647  -0.000157  -0.000214   0.000955  -0.000004
    35  Cl  -0.000069  -0.000238   0.000069  -0.000015   0.000049  -0.000064
    36  O   -0.000106  -0.001062  -0.001812   0.000072  -0.000430  -0.000212
    37  O    0.000025   0.000004   0.000021   0.000028  -0.000046  -0.000001
    38  H    0.000004   0.000558   0.000598   0.000000  -0.000020   0.000039
    39  H    0.000021   0.000598   0.000309  -0.000002   0.000032  -0.000081
    40  H    0.000028   0.000000  -0.000002  -0.000125   0.000206   0.000043
    41  H   -0.000046  -0.000020   0.000032   0.000206  -0.000666  -0.000033
    42  H   -0.000001   0.000039  -0.000081   0.000043  -0.000033  -0.000405
    43  H   -0.000029   0.000000   0.000007   0.000018  -0.000032  -0.000001
              43
     1  C    0.000759
     2  C   -0.000541
     3  C   -0.000299
     4  C    0.000149
     5  C   -0.000257
     6  N    0.000073
     7  O   -0.000018
     8  O    0.000012
     9  H    0.000001
    10  H   -0.000003
    11  H   -0.000012
    12  H    0.000009
    13  H   -0.000008
    14  H   -0.000035
    15  H    0.000105
    16  H   -0.000007
    17  C    0.000117
    18  C   -0.000071
    19  O   -0.000032
    20  O    0.000001
    21  H    0.000006
    22  N    0.000063
    23  C    0.000005
    24  H   -0.000002
    25  C   -0.000002
    26  H    0.000000
    27  H    0.000001
    28  C    0.000013
    29  H    0.000000
    30  H    0.000000
    31  H    0.000000
    32  H    0.000000
    33  H   -0.000006
    34  Cu   0.000200
    35  Cl  -0.000027
    36  O   -0.000032
    37  O   -0.000029
    38  H    0.000000
    39  H    0.000007
    40  H    0.000018
    41  H   -0.000032
    42  H   -0.000001
    43  H   -0.000067
 Mulliken charges and spin densities:
               1          2
     1  C    0.107600  -0.002489
     2  C    0.168074   0.003744
     3  C   -0.159220  -0.000501
     4  C   -0.400244  -0.000091
     5  C   -0.070205   0.000275
     6  N   -0.507874   0.000069
     7  O   -0.387181  -0.000413
     8  O   -0.380935   0.031799
     9  H    0.199755  -0.000002
    10  H    0.172630  -0.000012
    11  H    0.208616  -0.000004
    12  H    0.199368   0.000108
    13  H    0.211504   0.000023
    14  H    0.204778   0.000015
    15  H    0.257681   0.000497
    16  H    0.464582  -0.000265
    17  C    0.515144  -0.002389
    18  C   -0.117306  -0.005553
    19  O   -0.513961   0.000811
    20  O   -0.417330  -0.000020
    21  H    0.443482  -0.000102
    22  N   -0.291743   0.098045
    23  C   -0.037009  -0.005685
    24  H    0.437832  -0.003732
    25  C   -0.360360   0.003669
    26  H    0.175949   0.000025
    27  H    0.172884   0.001305
    28  C   -0.204381   0.006580
    29  H    0.168698   0.000212
    30  H    0.166688   0.000298
    31  H    0.190671  -0.000570
    32  H    0.180780   0.000804
    33  H    0.225183   0.000811
    34  Cu   0.094857   0.768574
    35  Cl  -0.464700   0.084329
    36  O   -0.597818   0.018286
    37  O   -0.849531  -0.000012
    38  H    0.458442   0.001096
    39  H    0.459809   0.000398
    40  H    0.415145  -0.000013
    41  H    0.529394   0.000165
    42  H    0.484687  -0.000140
    43  H    0.445568   0.000056
 Sum of Mulliken charges =   2.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.107600  -0.002489
     2  C    0.425754   0.004241
     3  C    0.248764  -0.000397
     4  C   -0.027860  -0.000105
     5  C    0.346077   0.000313
     6  N    0.422381  -0.000015
     7  O    0.077401  -0.000678
     8  O   -0.380935   0.031799
    17  C    0.515144  -0.002389
    18  C    0.107877  -0.004742
    19  O   -0.513961   0.000811
    20  O    0.026151  -0.000122
    22  N    0.146089   0.094313
    23  C    0.311824  -0.004355
    25  C   -0.024974   0.004179
    28  C    0.167071   0.006814
    34  Cu   0.094857   0.768574
    35  Cl  -0.464700   0.084329
    36  O    0.320432   0.019779
    37  O    0.095009   0.000140
 APT charges:
               1
     1  C    1.646294
     2  C    0.132494
     3  C    0.098061
     4  C    0.059519
     5  C    0.357308
     6  N   -0.553664
     7  O   -0.931452
     8  O   -1.276017
     9  H    0.030679
    10  H   -0.003103
    11  H    0.005239
    12  H    0.021767
    13  H    0.037115
    14  H    0.018158
    15  H    0.043832
    16  H    0.473038
    17  C    1.628668
    18  C    0.197405
    19  O   -1.256665
    20  O   -0.969339
    21  H    0.424764
    22  N   -0.718249
    23  C    0.371043
    24  H    0.220688
    25  C    0.064207
    26  H    0.005015
    27  H   -0.018597
    28  C    0.078504
    29  H   -0.022671
    30  H   -0.021446
    31  H   -0.017834
    32  H   -0.001794
    33  H    0.043880
    34  Cu   1.915971
    35  Cl  -0.880985
    36  O   -0.827647
    37  O   -0.896398
    38  H    0.405491
    39  H    0.407440
    40  H    0.358527
    41  H    0.533735
    42  H    0.537233
    43  H    0.279784
 Sum of APT charges =   2.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    1.646294
     2  C    0.176325
     3  C    0.125068
     4  C    0.087095
     5  C    0.412581
     6  N    0.263353
     7  O   -0.458414
     8  O   -1.276017
    17  C    1.628668
    18  C    0.241285
    19  O   -1.256665
    20  O   -0.544575
    22  N   -0.497561
    23  C    0.357461
    25  C    0.020091
    28  C    0.058876
    34  Cu   1.915971
    35  Cl  -0.880985
    36  O   -0.014716
    37  O   -0.004137
 Electronic spatial extent (au):  <R**2>=           8025.7032
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=            -13.5985    Y=              5.7125    Z=              6.2566  Tot=             16.0217
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              5.6414   YY=           -101.0138   ZZ=           -111.2771
   XY=              7.1037   XZ=             13.1205   YZ=            -23.4492
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             74.5246   YY=            -32.1307   ZZ=            -42.3939
   XY=              7.1037   XZ=             13.1205   YZ=            -23.4492
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -282.5800  YYY=             85.0115  ZZZ=             56.7654  XYY=            -54.9620
  XXY=            -14.0765  XXZ=            -12.2216  XZZ=            -25.9639  YZZ=             16.2752
  YYZ=              3.3211  XYZ=              6.4825
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4845.0012 YYYY=          -1524.9524 ZZZZ=           -691.5957 XXXY=            -85.3481
 XXXZ=            140.4702 YYYX=            105.4684 YYYZ=           -236.9205 ZZZX=             78.6920
 ZZZY=           -104.1104 XXYY=          -1263.5297 XXZZ=          -1164.7072 YYZZ=           -440.3174
 XXYZ=            -83.7011 YYXZ=             27.2277 ZZXY=             -6.2810
 N-N= 2.531654480044D+03 E-N=-1.226233295263D+04  KE= 3.044810230404D+03
  Exact polarizability: 237.449   4.462 223.220   2.816   1.310 194.417
 Approx polarizability: 198.249   5.947 196.690   2.066   0.498 179.529
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00165      -1.85012      -0.66017      -0.61713
     2  C(13)              0.00189       2.12433       0.75801       0.70860
     3  C(13)             -0.00018      -0.20043      -0.07152      -0.06686
     4  C(13)              0.00001       0.01451       0.00518       0.00484
     5  C(13)              0.00000      -0.00322      -0.00115      -0.00107
     6  N(14)              0.00005       0.01609       0.00574       0.00537
     7  O(17)             -0.00085       0.51760       0.18469       0.17265
     8  O(17)              0.05888     -35.69502     -12.73687     -11.90658
     9  H(1)               0.00000      -0.01682      -0.00600      -0.00561
    10  H(1)               0.00000       0.00038       0.00013       0.00013
    11  H(1)               0.00001       0.02635       0.00940       0.00879
    12  H(1)               0.00003       0.14633       0.05222       0.04881
    13  H(1)               0.00000       0.00404       0.00144       0.00135
    14  H(1)               0.00001       0.03446       0.01229       0.01149
    15  H(1)               0.00017       0.76854       0.27423       0.25636
    16  H(1)              -0.00008      -0.36218      -0.12923      -0.12081
    17  C(13)             -0.00014      -0.16078      -0.05737      -0.05363
    18  C(13)             -0.00153      -1.71820      -0.61310      -0.57313
    19  O(17)              0.00042      -0.25300      -0.09028      -0.08439
    20  O(17)             -0.00015       0.09277       0.03310       0.03094
    21  H(1)              -0.00001      -0.05714      -0.02039      -0.01906
    22  N(14)              0.09260      29.92005      10.67622       9.98025
    23  C(13)             -0.00130      -1.45877      -0.52053      -0.48659
    24  H(1)              -0.00186      -8.31202      -2.96593      -2.77259
    25  C(13)              0.00358       4.02901       1.43765       1.34393
    26  H(1)               0.00003       0.14828       0.05291       0.04946
    27  H(1)               0.00049       2.18018       0.77794       0.72723
    28  C(13)              0.00299       3.35986       1.19888       1.12073
    29  H(1)              -0.00004      -0.19139      -0.06829      -0.06384
    30  H(1)               0.00013       0.59021       0.21060       0.19687
    31  H(1)              -0.00006      -0.27611      -0.09852      -0.09210
    32  H(1)               0.00026       1.18447       0.42265       0.39510
    33  H(1)               0.00040       1.78139       0.63564       0.59421
    34  Cu(63)            -0.03913     -46.40964     -16.56011     -15.48059
    35  Cl(35)             0.04580      20.08192       7.16573       6.69861
    36  O(17)              0.06348     -38.48270     -13.73158     -12.83645
    37  O(17)              0.00001      -0.00327      -0.00117      -0.00109
    38  H(1)               0.00033       1.47217       0.52531       0.49106
    39  H(1)              -0.00004      -0.18478      -0.06593      -0.06164
    40  H(1)               0.00000      -0.00061      -0.00022      -0.00020
    41  H(1)               0.00000      -0.00316      -0.00113      -0.00105
    42  H(1)               0.00001       0.02904       0.01036       0.00969
    43  H(1)               0.00000       0.00516       0.00184       0.00172
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.011181     -0.000838     -0.010343
     2   Atom        0.007175     -0.003698     -0.003477
     3   Atom        0.001760     -0.000907     -0.000853
     4   Atom        0.001139     -0.000487     -0.000652
     5   Atom        0.001112     -0.000397     -0.000715
     6   Atom        0.002530     -0.001254     -0.001276
     7   Atom        0.003968      0.000444     -0.004412
     8   Atom        0.111597     -0.045143     -0.066454
     9   Atom        0.000688     -0.000314     -0.000374
    10   Atom        0.000943     -0.000295     -0.000648
    11   Atom        0.001198     -0.000672     -0.000526
    12   Atom        0.001690     -0.001193     -0.000497
    13   Atom        0.000674     -0.000118     -0.000557
    14   Atom        0.000857     -0.000387     -0.000470
    15   Atom        0.002229     -0.000985     -0.001243
    16   Atom        0.001973     -0.000246     -0.001727
    17   Atom       -0.002118      0.007184     -0.005066
    18   Atom        0.002720      0.004330     -0.007050
    19   Atom       -0.011121      0.020942     -0.009821
    20   Atom       -0.000935      0.002872     -0.001938
    21   Atom       -0.001104      0.002388     -0.001284
    22   Atom        0.161158     -0.074660     -0.086499
    23   Atom        0.009155     -0.004120     -0.005035
    24   Atom        0.008731     -0.015852      0.007120
    25   Atom        0.007655     -0.003344     -0.004311
    26   Atom        0.004583     -0.000520     -0.004062
    27   Atom        0.003741     -0.003174     -0.000567
    28   Atom        0.006088     -0.001849     -0.004238
    29   Atom        0.002783     -0.001467     -0.001316
    30   Atom        0.002116     -0.001432     -0.000684
    31   Atom        0.001833     -0.000605     -0.001228
    32   Atom        0.001245     -0.000081     -0.001165
    33   Atom        0.001198      0.000020     -0.001218
    34   Atom        2.889155     -2.872320     -0.016835
    35   Atom       -0.243774      0.112797      0.130977
    36   Atom       -0.060845     -0.051196      0.112041
    37   Atom       -0.000027      0.001936     -0.001909
    38   Atom       -0.009525     -0.005018      0.014543
    39   Atom       -0.002804     -0.005294      0.008098
    40   Atom       -0.000257      0.001224     -0.000966
    41   Atom       -0.001433      0.004227     -0.002794
    42   Atom        0.002419     -0.000427     -0.001992
    43   Atom        0.001626     -0.001069     -0.000557
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom        0.007903      0.000410     -0.000934
     2   Atom       -0.001005      0.001514     -0.000294
     3   Atom       -0.000112     -0.000508      0.000008
     4   Atom       -0.000661     -0.000332      0.000136
     5   Atom       -0.000721      0.000201     -0.000068
     6   Atom       -0.001387      0.001077     -0.000279
     7   Atom        0.003484      0.000930     -0.006878
     8   Atom       -0.083435      0.026477     -0.007560
     9   Atom       -0.000371     -0.000248      0.000091
    10   Atom       -0.000963     -0.000538      0.000321
    11   Atom        0.000073     -0.000418     -0.000014
    12   Atom       -0.000121     -0.001364      0.000078
    13   Atom       -0.000764      0.000209     -0.000122
    14   Atom       -0.000384      0.000228     -0.000059
    15   Atom        0.000584      0.000585      0.000336
    16   Atom        0.002436     -0.000855     -0.000645
    17   Atom        0.004990     -0.000400     -0.001354
    18   Atom        0.008685      0.001469      0.001683
    19   Atom        0.003636     -0.001001     -0.009158
    20   Atom        0.001906      0.000164      0.000042
    21   Atom        0.000857     -0.000130     -0.000567
    22   Atom        0.076700     -0.050035     -0.015350
    23   Atom       -0.004600      0.003014     -0.000851
    24   Atom        0.004745     -0.014236     -0.000979
    25   Atom        0.002061      0.001093      0.000121
    26   Atom       -0.004674      0.000157     -0.000006
    27   Atom       -0.002770      0.005331     -0.002346
    28   Atom        0.004428     -0.000346     -0.000120
    29   Atom       -0.000141     -0.000495      0.000183
    30   Atom        0.000191      0.001255     -0.000047
    31   Atom        0.002145     -0.001084     -0.000706
    32   Atom        0.001699      0.000525      0.000593
    33   Atom        0.005191      0.004024      0.004874
    34   Atom        0.264446     -0.073834      2.127780
    35   Atom        0.037898      0.039080      0.367658
    36   Atom        0.000993     -0.001284      0.045826
    37   Atom       -0.002467      0.000559     -0.000728
    38   Atom       -0.001807      0.001935     -0.004372
    39   Atom       -0.006054     -0.006756      0.008484
    40   Atom       -0.001421      0.000404     -0.000664
    41   Atom       -0.003317      0.000770     -0.001677
    42   Atom       -0.002900      0.001255     -0.000838
    43   Atom       -0.000805      0.001380     -0.000406
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0105    -1.412    -0.504    -0.471 -0.0757  0.1568  0.9847
     1 C(13)  Bbb    -0.0046    -0.614    -0.219    -0.205 -0.4378  0.8820 -0.1741
              Bcc     0.0151     2.026     0.723     0.676  0.8959  0.4443 -0.0019
 
              Baa    -0.0039    -0.524    -0.187    -0.175 -0.0062  0.8118  0.5839
     2 C(13)  Bbb    -0.0036    -0.480    -0.171    -0.160 -0.1664 -0.5766  0.7999
              Bcc     0.0075     1.004     0.358     0.335  0.9860 -0.0923  0.1387
 
              Baa    -0.0010    -0.128    -0.046    -0.043  0.1875  0.2927  0.9376
     3 C(13)  Bbb    -0.0009    -0.122    -0.043    -0.041 -0.0162  0.9553 -0.2950
              Bcc     0.0019     0.250     0.089     0.083  0.9821 -0.0401 -0.1839
 
              Baa    -0.0007    -0.099    -0.035    -0.033  0.1676  0.7784 -0.6050
     4 C(13)  Bbb    -0.0007    -0.094    -0.034    -0.031  0.3322  0.5333  0.7780
              Bcc     0.0014     0.193     0.069     0.064  0.9282 -0.3314 -0.1692
 
              Baa    -0.0007    -0.099    -0.035    -0.033 -0.1671 -0.1580  0.9732
     5 C(13)  Bbb    -0.0007    -0.092    -0.033    -0.031  0.3443  0.9156  0.2078
              Bcc     0.0014     0.191     0.068     0.064  0.9238 -0.3698  0.0986
 
              Baa    -0.0017    -0.067    -0.024    -0.022  0.3668  0.8682 -0.3341
     6 N(14)  Bbb    -0.0015    -0.059    -0.021    -0.020 -0.1068  0.3961  0.9120
              Bcc     0.0033     0.126     0.045     0.042  0.9241 -0.2989  0.2380
 
              Baa    -0.0098     0.713     0.254     0.238 -0.2015  0.5905  0.7815
     7 O(17)  Bbb     0.0026    -0.190    -0.068    -0.063  0.7466 -0.4239  0.5128
              Bcc     0.0072    -0.522    -0.186    -0.174  0.6340  0.6868 -0.3554
 
              Baa    -0.0823     5.952     2.124     1.985  0.4115  0.8694 -0.2735
     8 O(17)  Bbb    -0.0689     4.983     1.778     1.662 -0.0010  0.3005  0.9538
              Bcc     0.1511   -10.935    -3.902    -3.648  0.9114 -0.3922  0.1245
 
              Baa    -0.0004    -0.236    -0.084    -0.079  0.1461  0.8170 -0.5579
     9 H(1)   Bbb    -0.0004    -0.227    -0.081    -0.076  0.3415  0.4876  0.8035
              Bcc     0.0009     0.463     0.165     0.154  0.9285 -0.3079 -0.2078
 
              Baa    -0.0008    -0.450    -0.160    -0.150  0.1875  0.7208 -0.6673
    10 H(1)   Bbb    -0.0008    -0.425    -0.152    -0.142  0.5001  0.5147  0.6964
              Bcc     0.0016     0.875     0.312     0.292  0.8454 -0.4643 -0.2640
 
              Baa    -0.0007    -0.360    -0.129    -0.120 -0.0469  0.9982 -0.0368
    11 H(1)   Bbb    -0.0006    -0.332    -0.118    -0.111  0.2218  0.0463  0.9740
              Bcc     0.0013     0.692     0.247     0.231  0.9740  0.0375 -0.2236
 
              Baa    -0.0012    -0.643    -0.229    -0.215 -0.1041  0.9466 -0.3052
    12 H(1)   Bbb    -0.0011    -0.611    -0.218    -0.204  0.4217  0.3199  0.8484
              Bcc     0.0024     1.254     0.447     0.418  0.9008 -0.0403 -0.4325
 
              Baa    -0.0006    -0.316    -0.113    -0.105 -0.3125 -0.2685  0.9112
    13 H(1)   Bbb    -0.0006    -0.310    -0.111    -0.103  0.4313  0.8145  0.3879
              Bcc     0.0012     0.626     0.223     0.209  0.8463 -0.5142  0.1388
 
              Baa    -0.0005    -0.272    -0.097    -0.091 -0.2392 -0.3041  0.9221
    14 H(1)   Bbb    -0.0005    -0.264    -0.094    -0.088  0.2003  0.9138  0.3533
              Bcc     0.0010     0.535     0.191     0.179  0.9501 -0.2692  0.1577
 
              Baa    -0.0015    -0.791    -0.282    -0.264 -0.0536 -0.5156  0.8552
    15 H(1)   Bbb    -0.0010    -0.511    -0.182    -0.171 -0.2434  0.8373  0.4895
              Bcc     0.0024     1.303     0.465     0.434  0.9684  0.1819  0.1704
 
              Baa    -0.0020    -1.053    -0.376    -0.351 -0.0938  0.4615  0.8822
    16 H(1)   Bbb    -0.0018    -0.947    -0.338    -0.316 -0.5588  0.7089 -0.4303
              Bcc     0.0037     2.000     0.714     0.667  0.8240  0.5333 -0.1914
 
              Baa    -0.0052    -0.702    -0.251    -0.234 -0.1276  0.1581  0.9791
    17 C(13)  Bbb    -0.0043    -0.571    -0.204    -0.191  0.9094 -0.3755  0.1791
              Bcc     0.0095     1.273     0.454     0.425  0.3959  0.9133 -0.0958
 
              Baa    -0.0073    -0.980    -0.350    -0.327 -0.0597 -0.0990  0.9933
    18 C(13)  Bbb    -0.0052    -0.697    -0.249    -0.233  0.7408 -0.6714 -0.0224
              Bcc     0.0125     1.678     0.599     0.560  0.6691  0.7345  0.1135
 
              Baa    -0.0123     0.893     0.319     0.298  0.0010  0.2652  0.9642
    19 O(17)  Bbb    -0.0115     0.834     0.298     0.278  0.9942 -0.1036  0.0275
              Bcc     0.0239    -1.727    -0.616    -0.576  0.1072  0.9586 -0.2638
 
              Baa    -0.0020     0.145     0.052     0.048 -0.4085  0.1520  0.9000
    20 O(17)  Bbb    -0.0017     0.120     0.043     0.040  0.8284 -0.3524  0.4354
              Bcc     0.0037    -0.265    -0.095    -0.088  0.3834  0.9234  0.0181
 
              Baa    -0.0014    -0.731    -0.261    -0.244  0.0172  0.1453  0.9892
    21 H(1)   Bbb    -0.0013    -0.695    -0.248    -0.232  0.9745 -0.2237  0.0159
              Bcc     0.0027     1.426     0.509     0.476  0.2236  0.9638 -0.1455
 
              Baa    -0.0976    -3.764    -1.343    -1.255 -0.2071  0.9185  0.3369
    22 N(14)  Bbb    -0.0961    -3.706    -1.323    -1.236  0.2629 -0.2795  0.9235
              Bcc     0.1937     7.470     2.665     2.492  0.9423  0.2798 -0.1836
 
              Baa    -0.0057    -0.764    -0.273    -0.255 -0.3120 -0.4636  0.8293
    23 C(13)  Bbb    -0.0055    -0.739    -0.264    -0.246  0.1544  0.8365  0.5258
              Bcc     0.0112     1.503     0.536     0.501  0.9375 -0.2921  0.1894
 
              Baa    -0.0169    -9.017    -3.217    -3.008 -0.2342  0.9671 -0.0994
    24 H(1)   Bbb    -0.0057    -3.056    -1.091    -1.019  0.6431  0.2308  0.7301
              Bcc     0.0226    12.073     4.308     4.027  0.7291  0.1071 -0.6760
 
              Baa    -0.0044    -0.593    -0.211    -0.198 -0.1051  0.0903  0.9904
    25 C(13)  Bbb    -0.0037    -0.498    -0.178    -0.166 -0.1674  0.9801 -0.1071
              Bcc     0.0081     1.090     0.389     0.364  0.9803  0.1771  0.0878
 
              Baa    -0.0041    -2.172    -0.775    -0.725 -0.0594 -0.0765  0.9953
    26 H(1)   Bbb    -0.0033    -1.754    -0.626    -0.585  0.5069  0.8566  0.0961
              Bcc     0.0074     3.926     1.401     1.310  0.8600 -0.5102  0.0121
 
              Baa    -0.0046    -2.461    -0.878    -0.821 -0.1772  0.7319  0.6580
    27 H(1)   Bbb    -0.0038    -2.051    -0.732    -0.684  0.5916  0.6135 -0.5231
              Bcc     0.0085     4.512     1.610     1.505  0.7865 -0.2966  0.5417
 
              Baa    -0.0043    -0.570    -0.204    -0.190  0.0569 -0.0552  0.9969
    28 C(13)  Bbb    -0.0038    -0.513    -0.183    -0.171 -0.4046  0.9115  0.0736
              Bcc     0.0081     1.084     0.387     0.361  0.9127  0.4075 -0.0296
 
              Baa    -0.0016    -0.852    -0.304    -0.284 -0.0414  0.8020 -0.5959
    29 H(1)   Bbb    -0.0013    -0.668    -0.238    -0.223  0.1182  0.5962  0.7941
              Bcc     0.0028     1.520     0.542     0.507  0.9921 -0.0376 -0.1195
 
              Baa    -0.0015    -0.789    -0.281    -0.263 -0.1548  0.9413  0.3001
    30 H(1)   Bbb    -0.0011    -0.600    -0.214    -0.200 -0.3230 -0.3353  0.8850
              Bcc     0.0026     1.389     0.496     0.463  0.9336  0.0401  0.3559
 
              Baa    -0.0019    -0.996    -0.355    -0.332 -0.4431  0.8712  0.2113
    31 H(1)   Bbb    -0.0016    -0.839    -0.299    -0.280  0.3354 -0.0574  0.9403
              Bcc     0.0034     1.835     0.655     0.612  0.8314  0.4875 -0.2668
 
              Baa    -0.0015    -0.787    -0.281    -0.263  0.2302 -0.6043  0.7628
    32 H(1)   Bbb    -0.0011    -0.581    -0.207    -0.194 -0.5500  0.5659  0.6142
              Bcc     0.0026     1.368     0.488     0.456  0.8028  0.5609  0.2021
 
              Baa    -0.0056    -2.978    -1.063    -0.994 -0.1657  0.7302 -0.6628
    33 H(1)   Bbb    -0.0039    -2.089    -0.746    -0.697  0.7667 -0.3273 -0.5522
              Bcc     0.0095     5.068     1.808     1.690  0.6202  0.5997  0.5057
 
              Baa    -4.0174  -568.788  -202.958  -189.727 -0.0388  0.8819 -0.4698
    34 Cu(63) Bbb     1.1159   157.985    56.373    52.698 -0.0331  0.4687  0.8827
              Bcc     2.9015   410.803   146.585   137.029  0.9987  0.0498  0.0111
 
              Baa    -0.2478   -12.970    -4.628    -4.326  0.9937  0.0090 -0.1113
    35 Cl(35) Bbb    -0.2459   -12.868    -4.592    -4.292 -0.0840  0.7176 -0.6914
              Bcc     0.4937    25.838     9.220     8.619  0.0736  0.6964  0.7139
 
              Baa    -0.0638     4.613     1.646     1.539 -0.4051  0.8840 -0.2334
    36 O(17)  Bbb    -0.0603     4.362     1.556     1.455  0.9142  0.3932 -0.0977
              Bcc     0.1240    -8.975    -3.202    -2.994 -0.0054  0.2530  0.9675
 
              Baa    -0.0021     0.149     0.053     0.050 -0.2079  0.0496  0.9769
    37 O(17)  Bbb    -0.0017     0.122     0.044     0.041  0.8051  0.5759  0.1421
              Bcc     0.0038    -0.272    -0.097    -0.091 -0.5556  0.8160 -0.1597
 
              Baa    -0.0102    -5.425    -1.936    -1.809  0.9481  0.3174 -0.0181
    38 H(1)   Bbb    -0.0055    -2.942    -1.050    -0.981 -0.3049  0.9240  0.2308
              Bcc     0.0157     8.366     2.985     2.791  0.0900 -0.2133  0.9728
 
              Baa    -0.0108    -5.738    -2.047    -1.914  0.4670  0.8569 -0.2183
    39 H(1)   Bbb    -0.0055    -2.933    -1.047    -0.978  0.7781 -0.2809  0.5619
              Bcc     0.0163     8.671     3.094     2.892 -0.4202  0.4322  0.7979
 
              Baa    -0.0012    -0.615    -0.219    -0.205 -0.1506  0.1813  0.9718
    40 H(1)   Bbb    -0.0011    -0.597    -0.213    -0.199  0.8502  0.5253  0.0338
              Bcc     0.0023     1.212     0.432     0.404 -0.5044  0.8314 -0.2333
 
              Baa    -0.0032    -1.694    -0.605    -0.565 -0.0711  0.1900  0.9792
    41 H(1)   Bbb    -0.0030    -1.581    -0.564    -0.527  0.9092  0.4160 -0.0147
              Bcc     0.0061     3.275     1.169     1.093 -0.4102  0.8893 -0.2023
 
              Baa    -0.0024    -1.257    -0.449    -0.419  0.0091  0.4097  0.9122
    42 H(1)   Bbb    -0.0022    -1.183    -0.422    -0.395  0.5632  0.7517 -0.3433
              Bcc     0.0046     2.440     0.871     0.814  0.8263 -0.5168  0.2239
 
              Baa    -0.0013    -0.693    -0.247    -0.231  0.1304  0.9515  0.2786
    43 H(1)   Bbb    -0.0012    -0.652    -0.233    -0.218 -0.4708 -0.1879  0.8620
              Bcc     0.0025     1.345     0.480     0.449  0.8726 -0.2436  0.4234
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Jul  8 19:28:31 2022, MaxMem=  1073741824 cpu:        22.4
 (Enter /gpfs/group/RISE/sw7/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-5.35004656D+00 2.24748187D+00 2.46153336D+00
 Polarizability= 2.37448680D+02 4.46176246D+00 2.23219667D+02
                 2.81579918D+00 1.31001206D+00 1.94416857D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -11.6979    0.0027    0.0043    0.0055    5.1322   20.2895
 Low frequencies ---   30.2970   36.2687   39.7194
 Diagonal vibrational polarizability:
      398.0562541     572.0551666     392.5828891
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     23.6393                36.0083                38.5998
 Red. masses --      4.9009                 8.0083                 4.7859
 Frc consts  --      0.0016                 0.0061                 0.0042
 IR Inten    --      6.6141                15.8921                 2.1148
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.04    -0.01   0.02  -0.07     0.00   0.01   0.00
     2   6     0.01  -0.01  -0.03     0.00   0.10  -0.02    -0.01   0.02   0.08
     3   6    -0.04   0.03  -0.07     0.05   0.11   0.00     0.10   0.11   0.13
     4   6    -0.03   0.02  -0.13    -0.02   0.09  -0.03     0.12   0.11   0.08
     5   6     0.02  -0.02  -0.13     0.01   0.08  -0.03     0.00   0.03   0.07
     6   7     0.03  -0.03  -0.07     0.04   0.11   0.00    -0.05  -0.02   0.02
     7   8    -0.01   0.02   0.07    -0.07   0.01  -0.07     0.01   0.02   0.02
     8   8     0.00   0.02   0.07     0.02  -0.04  -0.10     0.00  -0.02  -0.08
     9   1    -0.04   0.04  -0.17    -0.04   0.05  -0.05     0.16   0.15   0.15
    10   1    -0.04   0.04  -0.13    -0.06   0.13  -0.02     0.17   0.12  -0.01
    11   1    -0.05   0.03  -0.09     0.08   0.07   0.07     0.09   0.13   0.23
    12   1    -0.08   0.05  -0.04     0.10   0.17  -0.02     0.17   0.14   0.09
    13   1     0.03  -0.03  -0.16     0.00   0.09  -0.03     0.00   0.01   0.01
    14   1     0.03  -0.04  -0.15     0.03   0.07  -0.05    -0.04   0.02   0.16
    15   1     0.04  -0.03  -0.03    -0.05   0.14  -0.03    -0.07   0.01   0.16
    16   1    -0.01   0.01   0.03    -0.10   0.06  -0.03     0.00   0.04   0.08
    17   6    -0.02   0.02   0.12    -0.08   0.01  -0.01    -0.05   0.01   0.07
    18   6     0.03  -0.01   0.00    -0.05   0.04  -0.02    -0.05   0.00   0.05
    19   8    -0.02   0.02   0.14    -0.06  -0.03  -0.04    -0.03  -0.01   0.01
    20   8    -0.05   0.04   0.21    -0.13   0.03   0.04    -0.09   0.03   0.16
    21   1    -0.07   0.05   0.29    -0.15   0.02   0.04    -0.09   0.02   0.16
    22   7     0.00   0.01  -0.05     0.01   0.03  -0.03     0.00   0.02  -0.01
    23   6     0.05  -0.02  -0.18     0.04   0.07  -0.04     0.00   0.02  -0.02
    24   1    -0.07   0.07  -0.06     0.01   0.04  -0.03     0.02   0.06  -0.01
    25   6     0.04  -0.01  -0.24     0.01   0.11  -0.04    -0.02   0.05   0.04
    26   1     0.01   0.02  -0.25     0.07   0.07  -0.04     0.03   0.04  -0.05
    27   1     0.14  -0.08  -0.17     0.05   0.06  -0.04    -0.02  -0.02  -0.03
    28   6     0.01   0.00  -0.14    -0.05   0.10  -0.01    -0.04   0.05   0.11
    29   1    -0.01   0.03  -0.30     0.01   0.15  -0.06     0.00   0.10   0.02
    30   1     0.11  -0.04  -0.27     0.02   0.11  -0.05    -0.02   0.01   0.04
    31   1    -0.09   0.04  -0.15    -0.05   0.13   0.00    -0.01   0.12   0.13
    32   1     0.07  -0.02  -0.16    -0.08   0.10   0.01    -0.08   0.02   0.17
    33   1     0.13  -0.07   0.02    -0.05   0.02  -0.02    -0.08  -0.05   0.05
    34  29     0.00   0.00   0.05     0.02  -0.06  -0.04     0.00  -0.03  -0.06
    35  17    -0.05  -0.03   0.07     0.11  -0.24   0.11     0.05  -0.06  -0.02
    36   8     0.07  -0.03   0.05    -0.02  -0.03  -0.05    -0.02  -0.09  -0.03
    37   8    -0.01   0.00  -0.07    -0.01   0.06   0.35     0.00  -0.02  -0.29
    38   1     0.17  -0.02   0.04    -0.02  -0.02  -0.04    -0.07  -0.12  -0.05
    39   1     0.05  -0.10   0.11    -0.03  -0.03  -0.06     0.01  -0.04  -0.02
    40   1     0.01  -0.04  -0.15    -0.02   0.15   0.49     0.03  -0.10  -0.43
    41   1    -0.01   0.01   0.01    -0.02   0.03   0.23     0.00  -0.03  -0.20
    42   1     0.03  -0.03  -0.06     0.02   0.12   0.07    -0.02  -0.02  -0.08
    43   1     0.07  -0.06  -0.06     0.09   0.13   0.00    -0.13  -0.06   0.03
                      4                      5                      6
                      A                      A                      A
 Frequencies --     49.8186                58.5910                65.6084
 Red. masses --      5.7323                 5.5240                 4.3888
 Frc consts  --      0.0084                 0.0112                 0.0111
 IR Inten    --      4.5877                 2.9423                 4.5255
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01  -0.08     0.05   0.06   0.09     0.03   0.09  -0.01
     2   6    -0.01  -0.03  -0.06     0.02  -0.02   0.06     0.02   0.03  -0.07
     3   6    -0.04  -0.16  -0.04    -0.03   0.01   0.02    -0.10  -0.13  -0.11
     4   6     0.02  -0.13   0.12    -0.11  -0.03  -0.07    -0.02  -0.09   0.06
     5   6    -0.03   0.01   0.15    -0.07  -0.10  -0.08     0.00   0.06   0.08
     6   7    -0.05   0.03   0.03    -0.02  -0.06   0.00    -0.01   0.08   0.01
     7   8     0.05   0.01  -0.10     0.10   0.15   0.28     0.06   0.12   0.04
     8   8    -0.01   0.05  -0.07     0.02   0.05  -0.09     0.02   0.11  -0.02
     9   1     0.04  -0.14   0.18    -0.14  -0.06  -0.12    -0.02  -0.09   0.07
    10   1     0.06  -0.21   0.17    -0.17   0.04  -0.08     0.00  -0.18   0.13
    11   1    -0.06  -0.14  -0.16     0.01  -0.04   0.04    -0.14  -0.09  -0.30
    12   1    -0.08  -0.30  -0.04    -0.04   0.10   0.05    -0.21  -0.29  -0.06
    13   1    -0.02   0.04   0.24    -0.11  -0.11  -0.13     0.02   0.09   0.18
    14   1    -0.05   0.07   0.14    -0.03  -0.16  -0.10     0.00   0.12   0.03
    15   1     0.04  -0.01  -0.12     0.08  -0.08   0.10     0.13   0.02  -0.16
    16   1     0.07  -0.02  -0.11     0.12   0.14   0.39     0.08   0.08   0.03
    17   6     0.06   0.03   0.03     0.04   0.01   0.03    -0.03  -0.01  -0.02
    18   6     0.03  -0.01   0.01     0.01  -0.03   0.02    -0.02   0.01   0.00
    19   8     0.07   0.07  -0.03     0.03   0.05   0.02    -0.05  -0.03   0.06
    20   8     0.08   0.04   0.13     0.07   0.00   0.07    -0.02  -0.03  -0.13
    21   1     0.10   0.07   0.15     0.08   0.03   0.08    -0.03  -0.04  -0.14
    22   7    -0.02   0.01  -0.02     0.00   0.00  -0.06     0.02   0.00  -0.01
    23   6    -0.05  -0.05  -0.05    -0.05  -0.05  -0.04     0.02   0.03   0.02
    24   1    -0.03   0.03  -0.02     0.05   0.04  -0.06     0.04   0.00  -0.01
    25   6    -0.02  -0.09  -0.03    -0.03  -0.07   0.10     0.01   0.04   0.01
    26   1    -0.08  -0.03  -0.09    -0.03  -0.02  -0.09     0.03   0.01   0.05
    27   1    -0.05  -0.08  -0.06    -0.12  -0.11  -0.07     0.01   0.06   0.03
    28   6     0.03  -0.07  -0.02     0.02  -0.05   0.11    -0.01   0.04   0.05
    29   1    -0.02  -0.10  -0.03     0.04  -0.05   0.15    -0.01   0.06  -0.02
    30   1    -0.03  -0.11  -0.03    -0.11  -0.11   0.15     0.03   0.03  -0.01
    31   1     0.02  -0.07  -0.03     0.09  -0.02   0.13     0.01   0.09   0.06
    32   1     0.08  -0.09  -0.03     0.00  -0.08   0.16    -0.05   0.03   0.09
    33   1     0.05  -0.02   0.01    -0.05  -0.08   0.01    -0.05  -0.01  -0.01
    34  29    -0.02   0.06  -0.02     0.00   0.05  -0.11     0.01   0.00  -0.01
    35  17     0.02  -0.13   0.12    -0.02  -0.05  -0.04    -0.04  -0.06   0.05
    36   8    -0.09   0.23  -0.06     0.03  -0.01  -0.06     0.09  -0.23   0.07
    37   8     0.02   0.01  -0.08    -0.06  -0.02   0.11     0.00   0.09  -0.08
    38   1    -0.01   0.32   0.00    -0.11  -0.06  -0.08    -0.04  -0.36  -0.02
    39   1    -0.14   0.18  -0.11     0.11   0.13  -0.06     0.18  -0.13   0.14
    40   1     0.01   0.01  -0.07    -0.09   0.04   0.21     0.05   0.03  -0.19
    41   1     0.02   0.03  -0.06    -0.06   0.01   0.08     0.00   0.04  -0.04
    42   1    -0.04   0.01   0.00    -0.05  -0.02   0.01     0.00   0.08   0.01
    43   1    -0.11   0.10   0.01     0.03  -0.11   0.01    -0.03   0.14   0.00
                      7                      8                      9
                      A                      A                      A
 Frequencies --     77.7264                82.2078                85.0772
 Red. masses --      4.4222                 2.7113                 2.8367
 Frc consts  --      0.0157                 0.0108                 0.0121
 IR Inten    --      3.9239                10.0258                 0.2577
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.01  -0.07     0.03  -0.01  -0.02     0.01  -0.04   0.01
     2   6     0.00   0.00   0.02     0.03  -0.01  -0.01     0.01  -0.06  -0.04
     3   6     0.13   0.07   0.09     0.08   0.02   0.01    -0.02  -0.02  -0.06
     4   6    -0.02   0.02  -0.02     0.08   0.02  -0.01     0.25   0.05   0.01
     5   6    -0.08  -0.08  -0.04     0.03  -0.02  -0.01     0.13   0.03   0.01
     6   7    -0.05  -0.04  -0.02     0.02  -0.03  -0.03     0.03  -0.08  -0.07
     7   8     0.05  -0.03  -0.14     0.06  -0.03  -0.10     0.02  -0.01   0.06
     8   8     0.00   0.03  -0.05     0.02   0.03   0.04    -0.01  -0.02   0.00
     9   1    -0.02  -0.04  -0.01     0.10   0.04   0.02     0.34   0.24   0.12
    10   1    -0.07   0.12  -0.09     0.11   0.03  -0.05     0.43  -0.08  -0.08
    11   1     0.20  -0.01   0.28     0.07   0.03   0.06    -0.14   0.14  -0.18
    12   1     0.27   0.23   0.03     0.11   0.04  -0.01    -0.11  -0.20  -0.03
    13   1    -0.14  -0.09  -0.10     0.02  -0.03  -0.05     0.20   0.01  -0.03
    14   1    -0.07  -0.15   0.01     0.01  -0.03   0.02     0.05   0.10   0.09
    15   1    -0.08  -0.01   0.10     0.00  -0.02   0.02     0.03  -0.09  -0.02
    16   1     0.06  -0.04  -0.14     0.07  -0.06  -0.14     0.03  -0.02   0.06
    17   6     0.03   0.02   0.04    -0.02   0.00   0.01    -0.01   0.03   0.00
    18   6     0.02   0.00   0.03     0.00   0.00  -0.03    -0.03   0.02   0.02
    19   8    -0.04   0.07   0.20    -0.04   0.01   0.06    -0.02   0.04   0.01
    20   8     0.12  -0.03  -0.16    -0.02   0.00  -0.01     0.01   0.01  -0.04
    21   1     0.12  -0.02  -0.15    -0.03   0.01   0.03     0.03   0.02  -0.05
    22   7    -0.03   0.01   0.02     0.00   0.00  -0.04    -0.03   0.02  -0.01
    23   6    -0.05  -0.01   0.02    -0.01  -0.03  -0.05    -0.05   0.02   0.00
    24   1    -0.02   0.01   0.02     0.00   0.02  -0.04    -0.02   0.03  -0.01
    25   6    -0.02  -0.09  -0.12    -0.03   0.04   0.20    -0.03  -0.02  -0.06
    26   1    -0.13  -0.06   0.08     0.08   0.06  -0.19    -0.08  -0.01   0.04
    27   1    -0.01   0.09   0.05    -0.10  -0.20  -0.11    -0.03   0.07   0.02
    28   6     0.02  -0.04   0.03    -0.01  -0.02  -0.07    -0.02   0.02   0.08
    29   1    -0.16  -0.08  -0.24     0.23  -0.01   0.45    -0.13   0.02  -0.16
    30   1     0.13  -0.18  -0.20    -0.31   0.18   0.38     0.07  -0.10  -0.12
    31   1     0.03   0.06   0.06    -0.04  -0.24  -0.14     0.02   0.13   0.12
    32   1     0.04  -0.12   0.11     0.01   0.10  -0.23    -0.04  -0.05   0.18
    33   1     0.01  -0.01   0.03     0.03  -0.01  -0.03    -0.07   0.00   0.01
    34  29    -0.02   0.06   0.00     0.00   0.02  -0.01    -0.02   0.02  -0.01
    35  17     0.06  -0.02   0.05    -0.10  -0.03   0.03    -0.04  -0.01   0.01
    36   8    -0.02  -0.08   0.06     0.06   0.00   0.01    -0.02   0.00   0.01
    37   8    -0.10   0.01   0.00    -0.04   0.01   0.02    -0.02  -0.06   0.08
    38   1    -0.14  -0.17   0.00     0.06  -0.02   0.00    -0.07  -0.03   0.00
    39   1     0.04   0.00   0.08     0.07  -0.01   0.03     0.00   0.03   0.00
    40   1    -0.10   0.01   0.00    -0.03   0.01   0.01    -0.04   0.01   0.18
    41   1    -0.09   0.05   0.08    -0.04   0.02   0.05     0.00   0.00   0.07
    42   1    -0.07   0.00  -0.04     0.02  -0.02  -0.04     0.07  -0.13  -0.11
    43   1    -0.05  -0.07  -0.02     0.00  -0.04  -0.03    -0.04  -0.10  -0.06
                     10                     11                     12
                      A                      A                      A
 Frequencies --     90.8995                95.8170               111.6618
 Red. masses --      3.9930                 5.4517                 5.7775
 Frc consts  --      0.0194                 0.0295                 0.0424
 IR Inten    --      4.1001                 1.7479                12.0086
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.01     0.09   0.10  -0.06    -0.01   0.00   0.00
     2   6     0.03   0.00   0.02     0.06   0.01  -0.02     0.00   0.01  -0.01
     3   6     0.05   0.01   0.03     0.11   0.01   0.01    -0.02   0.00  -0.01
     4   6    -0.08  -0.03  -0.03     0.05  -0.01   0.00    -0.01   0.00   0.00
     5   6     0.00  -0.04  -0.04    -0.05  -0.05  -0.01     0.01   0.02   0.01
     6   7     0.05   0.01   0.03    -0.04  -0.01  -0.06     0.01   0.02   0.01
     7   8     0.01  -0.07  -0.10     0.19   0.12  -0.07    -0.03  -0.01   0.00
     8   8     0.02   0.01   0.11     0.04   0.17  -0.07     0.01  -0.01   0.01
     9   1    -0.12  -0.11  -0.10     0.07  -0.03   0.05    -0.01   0.00   0.00
    10   1    -0.17   0.05   0.00     0.06   0.03  -0.07    -0.01  -0.01   0.02
    11   1     0.12  -0.06   0.12     0.14  -0.02   0.08    -0.03   0.00  -0.04
    12   1     0.11   0.12   0.01     0.17   0.06  -0.01    -0.04  -0.02  -0.01
    13   1    -0.03  -0.04  -0.03    -0.11  -0.05  -0.05     0.02   0.03   0.02
    14   1     0.04  -0.07  -0.08    -0.06  -0.10   0.05     0.01   0.03  -0.01
    15   1     0.00   0.03   0.02     0.07  -0.04   0.03     0.01   0.02  -0.02
    16   1     0.01  -0.08  -0.17     0.24   0.05  -0.06    -0.04   0.01  -0.01
    17   6     0.03   0.04  -0.04    -0.05  -0.10  -0.02    -0.05  -0.10   0.08
    18   6    -0.04   0.02   0.03    -0.01  -0.05   0.00     0.01  -0.05   0.06
    19   8     0.06   0.05  -0.15     0.00  -0.17  -0.13    -0.10  -0.13   0.27
    20   8     0.05   0.03   0.02    -0.16  -0.05   0.11    -0.06  -0.11  -0.12
    21   1     0.09   0.04  -0.04    -0.18  -0.09   0.11    -0.11  -0.15  -0.11
    22   7     0.00   0.03  -0.04     0.02  -0.08   0.08     0.09  -0.05  -0.01
    23   6    -0.01   0.03  -0.03     0.04   0.00   0.15     0.13  -0.02  -0.03
    24   1     0.02   0.07  -0.04     0.03  -0.15   0.09     0.10  -0.01  -0.01
    25   6    -0.01   0.00  -0.04     0.03  -0.02  -0.09     0.09   0.05  -0.02
    26   1    -0.02   0.01  -0.02    -0.01  -0.10   0.31     0.18   0.00  -0.05
    27   1    -0.02   0.05  -0.03     0.10   0.18   0.21     0.14  -0.05  -0.03
    28   6    -0.01   0.07   0.22    -0.01  -0.02  -0.04     0.01   0.06   0.15
    29   1    -0.12   0.11  -0.18    -0.13  -0.04  -0.22     0.05   0.15  -0.10
    30   1     0.11  -0.16  -0.12     0.21  -0.01  -0.20     0.15  -0.03  -0.06
    31   1     0.13   0.31   0.32    -0.04   0.01  -0.04     0.06   0.22   0.20
    32   1    -0.10  -0.07   0.45    -0.01  -0.02  -0.03    -0.07   0.00   0.28
    33   1    -0.17  -0.02   0.01     0.02   0.00   0.00    -0.05  -0.12   0.05
    34  29     0.01  -0.01   0.00     0.00   0.02   0.02     0.05  -0.01  -0.04
    35  17    -0.16  -0.04   0.03    -0.08   0.04   0.00    -0.08   0.00  -0.03
    36   8     0.07  -0.01  -0.01    -0.04   0.03   0.03    -0.01   0.26  -0.10
    37   8     0.05   0.02  -0.02    -0.04  -0.05   0.07    -0.03   0.04  -0.01
    38   1     0.06  -0.02  -0.01     0.00   0.06   0.04     0.03   0.39   0.01
    39   1     0.05  -0.03  -0.01    -0.04   0.03   0.03    -0.09   0.23  -0.22
    40   1     0.02   0.02  -0.02    -0.01   0.01   0.15     0.05  -0.05  -0.16
    41   1     0.05   0.03  -0.07    -0.06  -0.12   0.00    -0.03  -0.02   0.09
    42   1     0.03   0.02   0.07    -0.06   0.03  -0.09     0.01   0.02   0.01
    43   1     0.10   0.01   0.03    -0.08  -0.03  -0.05     0.01   0.03   0.01
                     13                     14                     15
                      A                      A                      A
 Frequencies --    121.0765               129.0180               137.4580
 Red. masses --      4.7806                 4.4900                 5.0707
 Frc consts  --      0.0413                 0.0440                 0.0564
 IR Inten    --      4.8459                15.2679                 1.6353
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08  -0.04   0.03    -0.04  -0.07   0.03    -0.01   0.00  -0.03
     2   6     0.11  -0.01   0.02    -0.02  -0.01   0.02    -0.02   0.00  -0.02
     3   6     0.08  -0.03   0.01    -0.04   0.00   0.01     0.00   0.00   0.00
     4   6    -0.01  -0.06  -0.03    -0.04   0.00  -0.01     0.02   0.00   0.01
     5   6     0.13  -0.02  -0.02     0.04   0.02   0.00    -0.04  -0.01   0.01
     6   7     0.18   0.02   0.06     0.04   0.00   0.04    -0.06  -0.01  -0.03
     7   8     0.10  -0.03   0.05    -0.09  -0.10  -0.02    -0.03   0.02   0.02
     8   8     0.07  -0.03   0.01    -0.02  -0.08   0.06     0.00  -0.03  -0.08
     9   1    -0.07  -0.13  -0.13    -0.06   0.00  -0.06     0.05   0.02   0.06
    10   1    -0.11  -0.01   0.06    -0.07   0.00   0.04     0.06  -0.01  -0.03
    11   1     0.13  -0.09   0.03    -0.04   0.00   0.00    -0.01   0.01   0.00
    12   1     0.09   0.03   0.01    -0.05   0.01   0.02     0.01  -0.02  -0.01
    13   1     0.14  -0.01   0.02     0.08   0.02   0.02    -0.06  -0.01   0.00
    14   1     0.18  -0.02  -0.11     0.06   0.05  -0.05    -0.06  -0.02   0.05
    15   1     0.10   0.03  -0.02    -0.04   0.02   0.00    -0.02  -0.01   0.00
    16   1     0.11  -0.04   0.07    -0.11  -0.06  -0.04    -0.04   0.04   0.05
    17   6    -0.07   0.01   0.00     0.00  -0.02   0.02     0.06   0.08   0.03
    18   6    -0.07  -0.01  -0.02     0.05   0.01  -0.04     0.05   0.05  -0.03
    19   8    -0.08   0.04   0.03     0.00  -0.07   0.05     0.03   0.15   0.08
    20   8    -0.04   0.00   0.01    -0.09   0.01   0.07     0.13   0.07   0.05
    21   1    -0.04   0.02   0.04    -0.13  -0.01   0.12     0.15   0.12   0.12
    22   7    -0.09  -0.01   0.01     0.03  -0.01   0.03     0.04   0.02   0.06
    23   6    -0.12  -0.01   0.07    -0.03   0.05   0.20     0.03   0.10   0.21
    24   1    -0.06  -0.05   0.01     0.13  -0.09   0.04     0.11  -0.07   0.07
    25   6    -0.10  -0.05  -0.03     0.01  -0.03  -0.01     0.05   0.05   0.00
    26   1    -0.16  -0.06   0.15    -0.09  -0.08   0.43     0.00  -0.02   0.41
    27   1    -0.12   0.10   0.09    -0.05   0.32   0.26     0.04   0.34   0.26
    28   6    -0.07  -0.05  -0.05     0.04  -0.03  -0.07     0.04   0.03  -0.11
    29   1    -0.16  -0.10  -0.06    -0.12  -0.13  -0.07    -0.04  -0.05  -0.04
    30   1    -0.04  -0.04  -0.07     0.12   0.01  -0.07     0.15   0.14  -0.05
    31   1    -0.09  -0.08  -0.06     0.03  -0.08  -0.09    -0.01  -0.07  -0.15
    32   1    -0.04  -0.04  -0.08     0.07  -0.01  -0.12     0.08   0.09  -0.20
    33   1    -0.05   0.00  -0.02     0.08   0.03  -0.03     0.12   0.08  -0.01
    34  29    -0.03  -0.03   0.00     0.00   0.12  -0.09     0.04  -0.11   0.00
    35  17     0.02  -0.01  -0.05    -0.03  -0.04   0.02    -0.14  -0.03  -0.04
    36   8    -0.05   0.07   0.00     0.12  -0.03   0.00    -0.02  -0.01  -0.08
    37   8     0.02   0.28  -0.03     0.09  -0.05  -0.01    -0.10   0.04  -0.01
    38   1    -0.18   0.07   0.05    -0.23  -0.23  -0.10    -0.24  -0.03  -0.04
    39   1     0.00   0.18  -0.07     0.25   0.18  -0.01     0.04   0.16  -0.20
    40   1     0.01   0.10  -0.32     0.09  -0.07  -0.04    -0.10   0.04   0.00
    41   1     0.02   0.26  -0.01     0.09  -0.05   0.00    -0.08   0.09   0.05
    42   1     0.15   0.02   0.13     0.05  -0.03   0.07    -0.06   0.00  -0.05
    43   1     0.26   0.04   0.05     0.08   0.01   0.04    -0.09  -0.01  -0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    147.5481               159.4914               187.7188
 Red. masses --      5.2123                 5.2410                 5.8618
 Frc consts  --      0.0669                 0.0785                 0.1217
 IR Inten    --     10.9780                10.7489                12.8085
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02  -0.03    -0.04  -0.07   0.02     0.02   0.08   0.14
     2   6     0.04   0.01   0.01    -0.03  -0.05   0.02    -0.01   0.00   0.11
     3   6     0.07  -0.01   0.03    -0.02   0.00   0.01    -0.16   0.03   0.01
     4   6    -0.06  -0.04   0.00     0.04   0.01   0.00    -0.03   0.07  -0.03
     5   6     0.06   0.01   0.00     0.01  -0.03  -0.01     0.03   0.02  -0.03
     6   7     0.09   0.03   0.04     0.00  -0.06   0.00     0.02  -0.04   0.05
     7   8     0.04   0.01   0.05    -0.05  -0.06   0.04     0.14  -0.01  -0.12
     8   8     0.02  -0.04  -0.12    -0.04  -0.06   0.00    -0.02   0.19   0.31
     9   1    -0.12  -0.14  -0.10     0.07   0.07   0.02    -0.02   0.16  -0.06
    10   1    -0.17   0.02   0.08     0.09  -0.01  -0.05     0.01   0.02  -0.03
    11   1     0.13  -0.08   0.10    -0.05   0.04   0.02    -0.23   0.11  -0.15
    12   1     0.13   0.09   0.00    -0.03  -0.02   0.02    -0.31  -0.05   0.09
    13   1     0.08   0.02   0.05     0.02  -0.04  -0.05     0.08   0.00  -0.06
    14   1     0.10   0.02  -0.08     0.00  -0.04   0.02     0.03   0.03  -0.05
    15   1     0.01   0.04  -0.01    -0.05  -0.04   0.03     0.08  -0.05   0.11
    16   1     0.04   0.02   0.12    -0.06  -0.04   0.05     0.19  -0.11  -0.22
    17   6     0.01   0.03   0.04     0.05  -0.05  -0.02     0.00   0.02   0.01
    18   6     0.01   0.04   0.03     0.06  -0.02   0.02     0.00   0.00  -0.01
    19   8     0.00   0.00   0.08     0.08  -0.07  -0.10    -0.01   0.04   0.04
    20   8     0.02   0.01  -0.06     0.02  -0.04   0.03     0.03   0.00   0.00
    21   1     0.02   0.00  -0.09     0.03  -0.05  -0.01     0.04   0.02   0.01
    22   7     0.00   0.04   0.04     0.08  -0.03   0.04     0.01   0.00   0.01
    23   6     0.04   0.03  -0.04     0.13  -0.02  -0.01     0.00   0.02   0.06
    24   1    -0.04   0.06   0.03     0.05  -0.03   0.03     0.04  -0.02   0.01
    25   6     0.02   0.07  -0.01     0.10   0.03   0.00     0.00   0.01   0.00
    26   1     0.05   0.07  -0.11     0.15   0.01  -0.06     0.00  -0.01   0.12
    27   1     0.07  -0.05  -0.05     0.16  -0.08  -0.02     0.01   0.09   0.07
    28   6     0.00   0.04  -0.06     0.06   0.01   0.00     0.00   0.00  -0.03
    29   1     0.07   0.07   0.03     0.13   0.05   0.02    -0.02  -0.01  -0.01
    30   1    -0.02   0.11   0.02     0.08   0.05   0.02     0.03   0.04  -0.02
    31   1    -0.08  -0.02  -0.09     0.04   0.01  -0.01    -0.03  -0.02  -0.05
    32   1     0.03   0.08  -0.14     0.05   0.03  -0.02     0.01   0.03  -0.07
    33   1     0.06   0.04   0.04     0.06   0.00   0.02     0.02   0.01   0.00
    34  29    -0.03   0.02  -0.01     0.02   0.08  -0.03     0.00  -0.03  -0.07
    35  17    -0.10  -0.01   0.01    -0.03   0.00   0.04     0.07  -0.05  -0.04
    36   8    -0.29  -0.08   0.02    -0.21  -0.11   0.01    -0.17  -0.04  -0.08
    37   8     0.25  -0.16  -0.01    -0.15   0.29   0.02    -0.01  -0.07   0.00
    38   1    -0.10  -0.01   0.03     0.15  -0.03  -0.02     0.06   0.09  -0.02
    39   1    -0.39  -0.24   0.03    -0.39  -0.44   0.09    -0.36  -0.30  -0.15
    40   1     0.25  -0.06   0.14    -0.15   0.10  -0.28    -0.01  -0.06   0.01
    41   1     0.26  -0.14  -0.02    -0.16   0.23   0.00    -0.01  -0.05   0.04
    42   1     0.09   0.01   0.08    -0.01  -0.07   0.01     0.02  -0.04   0.04
    43   1     0.13   0.05   0.04     0.01  -0.07   0.00     0.04  -0.09   0.06
                     19                     20                     21
                      A                      A                      A
 Frequencies --    210.4062               220.9660               230.0713
 Red. masses --      2.3602                 1.8969                 1.2682
 Frc consts  --      0.0616                 0.0546                 0.0396
 IR Inten    --     17.8614                35.1685               104.1954
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.01   0.01     0.02   0.01  -0.01     0.00   0.00  -0.01
     2   6     0.01   0.02  -0.01     0.04   0.04  -0.05    -0.01   0.00   0.02
     3   6     0.00   0.00  -0.01     0.06  -0.01  -0.02    -0.03   0.01   0.00
     4   6     0.00   0.00   0.00     0.00  -0.02   0.01    -0.01   0.01  -0.01
     5   6     0.00   0.01   0.00     0.01   0.03   0.02     0.02   0.02   0.00
     6   7     0.00   0.02   0.00     0.02   0.05  -0.01     0.01  -0.01   0.02
     7   8    -0.02   0.00  -0.01    -0.06   0.02   0.04     0.03   0.00  -0.02
     8   8     0.03  -0.01   0.03     0.05  -0.03   0.03    -0.01   0.00  -0.05
     9   1    -0.01   0.00   0.00    -0.02  -0.08   0.00    -0.02   0.02  -0.03
    10   1    -0.01   0.00   0.01    -0.04   0.00   0.04    -0.02   0.01   0.01
    11   1     0.00   0.00  -0.03     0.09  -0.05   0.00    -0.03   0.02  -0.01
    12   1    -0.02  -0.01  -0.01     0.09   0.01  -0.04    -0.04   0.00   0.01
    13   1    -0.01   0.01   0.01     0.00   0.04   0.05     0.05   0.02   0.00
    14   1     0.00   0.01   0.00     0.02   0.04   0.00     0.02   0.04  -0.02
    15   1     0.03   0.02  -0.01     0.04   0.05  -0.06    -0.01   0.00   0.02
    16   1    -0.04   0.02  -0.03    -0.08   0.05  -0.01     0.04  -0.01   0.02
    17   6    -0.01   0.01  -0.03    -0.01   0.02  -0.01     0.02   0.01   0.00
    18   6     0.02   0.01  -0.06     0.00   0.02  -0.01     0.01   0.01   0.01
    19   8    -0.01  -0.02  -0.01    -0.01   0.02   0.01     0.02   0.00  -0.01
    20   8    -0.07   0.04   0.00    -0.03   0.03  -0.01     0.01   0.01   0.00
    21   1    -0.12   0.01   0.05    -0.05   0.02   0.01     0.01   0.00  -0.01
    22   7     0.01   0.02  -0.09    -0.02   0.02   0.00     0.00   0.01   0.01
    23   6    -0.05  -0.01  -0.05    -0.06  -0.01   0.04     0.01   0.01  -0.01
    24   1     0.02   0.02  -0.09     0.01   0.00   0.01    -0.01   0.01   0.01
    25   6    -0.02  -0.06   0.01    -0.04  -0.05   0.01     0.01   0.01   0.00
    26   1    -0.07  -0.02  -0.04    -0.10  -0.03   0.07     0.01   0.01  -0.02
    27   1    -0.13   0.01  -0.06    -0.06   0.03   0.04     0.02  -0.01  -0.01
    28   6     0.04  -0.03   0.02     0.01  -0.03   0.01     0.01   0.01   0.00
    29   1    -0.01  -0.07   0.02    -0.07  -0.08  -0.01     0.02   0.01   0.00
    30   1    -0.05  -0.10   0.02    -0.01  -0.07  -0.01     0.00   0.01   0.00
    31   1     0.12  -0.01   0.04     0.03  -0.03   0.01     0.00   0.01   0.00
    32   1     0.03  -0.07   0.07     0.03  -0.05   0.02     0.01   0.01   0.00
    33   1    -0.01  -0.02  -0.07    -0.01   0.04  -0.01     0.01   0.01   0.01
    34  29     0.08   0.00   0.02     0.04   0.01  -0.01    -0.02  -0.01   0.00
    35  17    -0.01   0.03   0.03    -0.01  -0.02  -0.02     0.00   0.00   0.00
    36   8    -0.13  -0.03   0.02    -0.02   0.01   0.03     0.02   0.00  -0.01
    37   8    -0.06  -0.03   0.00    -0.10  -0.07   0.00    -0.02  -0.02   0.07
    38   1    -0.74  -0.21   0.02     0.58   0.22   0.07    -0.04  -0.03  -0.02
    39   1     0.03   0.37  -0.23    -0.28  -0.48   0.14     0.08   0.08   0.01
    40   1    -0.04  -0.10  -0.11    -0.08  -0.20  -0.20     0.09  -0.53  -0.76
    41   1    -0.06  -0.06   0.02    -0.10  -0.09   0.07    -0.04  -0.19   0.21
    42   1     0.00   0.03   0.00     0.01   0.07   0.00     0.03  -0.02   0.04
    43   1     0.00   0.02   0.00     0.01   0.08  -0.01     0.03   0.00   0.02
                     22                     23                     24
                      A                      A                      A
 Frequencies --    235.2466               249.0546               267.3301
 Red. masses --      3.1657                 3.4625                 4.7236
 Frc consts  --      0.1032                 0.1265                 0.1989
 IR Inten    --     50.9626                50.2370                41.9280
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.00     0.00   0.03   0.01    -0.04   0.00  -0.02
     2   6     0.02   0.02   0.02     0.05   0.03  -0.11    -0.02  -0.04  -0.07
     3   6    -0.01   0.01   0.00     0.15  -0.04  -0.04     0.13  -0.02   0.01
     4   6    -0.07   0.00   0.00     0.07  -0.06   0.01    -0.01  -0.06   0.00
     5   6     0.15   0.12   0.01    -0.06  -0.05   0.01     0.10   0.06   0.02
     6   7     0.09   0.03   0.05    -0.01   0.06  -0.06     0.01  -0.03  -0.05
     7   8     0.03  -0.02  -0.02    -0.12   0.04   0.08    -0.01   0.04   0.07
     8   8     0.02  -0.03  -0.04     0.03   0.03   0.18    -0.08   0.06   0.05
     9   1    -0.16  -0.09  -0.16     0.09  -0.11   0.10    -0.08  -0.19  -0.10
    10   1    -0.20   0.01   0.18     0.08  -0.03  -0.05    -0.15  -0.01   0.13
    11   1     0.02  -0.03   0.00     0.19  -0.09   0.05     0.21  -0.12   0.21
    12   1    -0.01   0.05   0.01     0.25   0.00  -0.09     0.30   0.10  -0.08
    13   1     0.30   0.13   0.13    -0.19  -0.04   0.00     0.23   0.08   0.13
    14   1     0.15   0.28  -0.12    -0.05  -0.15   0.07     0.07   0.21  -0.06
    15   1     0.02   0.04   0.00     0.04   0.04  -0.12    -0.08  -0.02  -0.04
    16   1     0.03  -0.01   0.03    -0.14   0.03  -0.11     0.02  -0.03  -0.04
    17   6    -0.01  -0.04   0.00    -0.01  -0.04   0.01     0.00   0.00  -0.04
    18   6    -0.04  -0.05   0.01    -0.06  -0.05   0.02     0.04  -0.02  -0.11
    19   8    -0.01   0.03  -0.04    -0.01   0.03  -0.03    -0.03   0.01   0.04
    20   8     0.08  -0.07   0.03     0.11  -0.08   0.04    -0.04   0.02   0.01
    21   1     0.14  -0.01   0.02     0.19   0.00   0.01    -0.10   0.02   0.13
    22   7     0.01  -0.05   0.01    -0.01  -0.06   0.00     0.04  -0.02  -0.08
    23   6     0.06  -0.01   0.00     0.05   0.01   0.00     0.01   0.01   0.03
    24   1     0.00  -0.05   0.01     0.00  -0.05   0.00     0.06  -0.08  -0.08
    25   6     0.02   0.06  -0.01     0.01   0.09  -0.02     0.03  -0.03   0.03
    26   1     0.11   0.00  -0.02     0.11   0.01   0.01     0.02  -0.04   0.12
    27   1     0.08  -0.03   0.00     0.07   0.01   0.00    -0.04   0.10   0.04
    28   6    -0.05   0.03  -0.01    -0.08   0.04  -0.03     0.07  -0.01   0.03
    29   1     0.05   0.09   0.00     0.03   0.11  -0.01     0.01  -0.04   0.02
    30   1     0.02   0.09  -0.01     0.01   0.13  -0.01     0.04  -0.05   0.03
    31   1    -0.09   0.03  -0.02    -0.15   0.03  -0.05     0.19   0.04   0.07
    32   1    -0.08   0.06  -0.03    -0.11   0.09  -0.07    -0.01  -0.04   0.13
    33   1    -0.03  -0.05   0.01    -0.05  -0.08   0.02    -0.01  -0.02  -0.12
    34  29    -0.02   0.02   0.00    -0.03   0.02  -0.02    -0.06  -0.04  -0.02
    35  17     0.00   0.00   0.01     0.03  -0.02  -0.02     0.03   0.11   0.15
    36   8     0.00   0.00   0.02    -0.03   0.00   0.02     0.01  -0.07  -0.24
    37   8    -0.21  -0.12  -0.06     0.02  -0.02   0.03     0.00   0.00   0.00
    38   1    -0.20  -0.09  -0.01    -0.40  -0.15  -0.02     0.18   0.00  -0.22
    39   1     0.11   0.18   0.01     0.05   0.21  -0.10    -0.06  -0.19  -0.21
    40   1    -0.35   0.08   0.29     0.05  -0.21  -0.27     0.02   0.02   0.02
    41   1    -0.17   0.07  -0.10     0.01  -0.08   0.07     0.00   0.01   0.06
    42   1     0.11   0.00   0.05    -0.03   0.10  -0.04     0.06  -0.09  -0.07
    43   1     0.09   0.04   0.05    -0.01   0.10  -0.06    -0.05  -0.01  -0.05
                     25                     26                     27
                      A                      A                      A
 Frequencies --    270.4689               289.0834               302.0375
 Red. masses --      5.0239                 4.3503                 2.6401
 Frc consts  --      0.2165                 0.2142                 0.1419
 IR Inten    --     33.2968                14.0518                19.0751
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.01     0.01   0.00   0.00     0.04   0.00   0.02
     2   6     0.02   0.00  -0.05     0.01   0.00   0.00     0.08   0.07   0.02
     3   6     0.09  -0.02  -0.01     0.01   0.00   0.00    -0.04   0.00  -0.03
     4   6     0.00  -0.04   0.00     0.00   0.00   0.00     0.06   0.03  -0.01
     5   6     0.05   0.04   0.01     0.01   0.00   0.00    -0.08  -0.11  -0.02
     6   7     0.02   0.01  -0.03     0.00   0.00   0.00     0.10   0.12   0.10
     7   8    -0.02   0.02   0.04    -0.01   0.00   0.00    -0.01  -0.02  -0.02
     8   8    -0.01   0.04   0.10     0.01   0.00   0.02     0.06  -0.05  -0.03
     9   1    -0.04  -0.12  -0.04     0.00  -0.01   0.00     0.15   0.14   0.12
    10   1    -0.08  -0.01   0.07     0.00   0.00   0.01     0.20  -0.01  -0.16
    11   1     0.14  -0.08   0.09     0.01   0.00   0.00    -0.10   0.07  -0.20
    12   1     0.17   0.04  -0.05     0.01   0.00   0.00    -0.17  -0.12   0.03
    13   1     0.10   0.05   0.08     0.01   0.00   0.01    -0.35  -0.12  -0.16
    14   1     0.04   0.11  -0.03     0.00   0.01   0.00     0.01  -0.40   0.07
    15   1     0.00   0.01  -0.05     0.01   0.00   0.00     0.10   0.12  -0.07
    16   1    -0.01  -0.02  -0.07    -0.02   0.01  -0.01    -0.04   0.04   0.04
    17   6     0.08   0.04   0.04    -0.02   0.00   0.10     0.01   0.00  -0.01
    18   6     0.13   0.11   0.11    -0.06   0.04   0.25     0.03   0.00  -0.02
    19   8     0.14  -0.12   0.01     0.04  -0.05  -0.06     0.01  -0.01   0.01
    20   8    -0.11   0.11  -0.07     0.00  -0.02  -0.05    -0.02   0.02  -0.01
    21   1    -0.21  -0.06  -0.18     0.07  -0.10  -0.32    -0.05   0.00   0.02
    22   7     0.01   0.12   0.11    -0.07   0.07   0.18     0.01   0.00   0.00
    23   6     0.02   0.01  -0.05    -0.06  -0.03  -0.03     0.02   0.00   0.00
    24   1    -0.05   0.18   0.10    -0.06   0.22   0.17     0.00  -0.01   0.00
    25   6     0.07  -0.05   0.00    -0.08  -0.02  -0.06     0.03  -0.01   0.01
    26   1    -0.05   0.09  -0.19    -0.14   0.06  -0.20     0.02   0.00   0.00
    27   1     0.06  -0.12  -0.07     0.03  -0.20  -0.04     0.02   0.00   0.00
    28   6     0.15  -0.01   0.02    -0.11  -0.03  -0.06     0.04   0.00   0.01
    29   1     0.08  -0.06   0.02    -0.07  -0.01  -0.06     0.03  -0.02   0.01
    30   1     0.03  -0.09   0.02    -0.07   0.01  -0.06     0.02  -0.02   0.01
    31   1     0.11  -0.05   0.00    -0.38  -0.16  -0.15     0.07   0.01   0.02
    32   1     0.26  -0.04  -0.02     0.10   0.02  -0.28     0.03  -0.02   0.04
    33   1     0.18   0.15   0.11     0.04   0.07   0.26     0.03   0.02  -0.02
    34  29    -0.10  -0.03   0.00     0.08  -0.01  -0.05    -0.06  -0.01  -0.01
    35  17     0.00  -0.08  -0.10    -0.02   0.06   0.09     0.00   0.04   0.05
    36   8     0.01   0.02   0.02     0.05  -0.04  -0.17     0.00  -0.02  -0.07
    37   8    -0.10   0.01  -0.02    -0.02   0.00   0.00    -0.06  -0.05  -0.03
    38   1    -0.29  -0.09   0.00    -0.08  -0.09  -0.18     0.05   0.00  -0.07
    39   1     0.15   0.26  -0.02     0.06   0.02  -0.22     0.03   0.00  -0.03
    40   1    -0.10   0.12   0.16    -0.03   0.00   0.00    -0.17  -0.01   0.07
    41   1    -0.09   0.02  -0.05    -0.03  -0.02  -0.05    -0.04   0.02  -0.12
    42   1     0.03   0.00  -0.05     0.00   0.00   0.00     0.01   0.23   0.23
    43   1    -0.02   0.02  -0.03     0.00   0.00   0.00     0.28   0.17   0.08
                     28                     29                     30
                      A                      A                      A
 Frequencies --    346.3988               395.4832               408.1869
 Red. masses --     12.2824                 3.5787                 5.0524
 Frc consts  --      0.8683                 0.3298                 0.4960
 IR Inten    --     86.6261                32.7749                20.5931
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.00  -0.01     0.14  -0.02   0.06     0.00   0.01   0.00
     2   6    -0.01   0.00   0.00     0.11   0.05   0.04     0.00   0.00   0.01
     3   6     0.00   0.00   0.00    -0.02   0.03  -0.03     0.00   0.00   0.01
     4   6     0.01   0.00   0.00    -0.06   0.03   0.02     0.00  -0.01   0.00
     5   6     0.00  -0.03  -0.01    -0.07   0.10   0.03     0.01   0.00   0.00
     6   7     0.03   0.01   0.03    -0.14  -0.01  -0.11    -0.01  -0.02  -0.01
     7   8     0.00   0.00   0.00     0.05  -0.07  -0.01    -0.02   0.01  -0.01
     8   8    -0.03   0.02  -0.01     0.22  -0.15   0.04     0.00   0.01   0.01
     9   1     0.02   0.02   0.01    -0.08  -0.04   0.01     0.00  -0.01  -0.01
    10   1     0.03   0.00  -0.03    -0.10   0.04   0.07     0.00  -0.01   0.01
    11   1    -0.01   0.01   0.01    -0.02   0.03  -0.17     0.00  -0.01   0.01
    12   1     0.00  -0.01   0.00    -0.14  -0.01   0.03     0.00   0.00   0.01
    13   1    -0.04  -0.03  -0.03     0.05   0.10   0.08     0.01  -0.01   0.00
    14   1     0.02  -0.08   0.00    -0.14   0.23   0.03     0.00   0.01   0.00
    15   1    -0.02   0.02  -0.02     0.19  -0.05   0.11     0.01  -0.02   0.02
    16   1     0.00   0.00   0.01    -0.01   0.03   0.08    -0.04   0.02  -0.02
    17   6    -0.03  -0.01  -0.02     0.00   0.00  -0.01    -0.07   0.10  -0.08
    18   6    -0.02  -0.01  -0.01     0.00   0.00  -0.01    -0.04  -0.02   0.00
    19   8    -0.05   0.03   0.00     0.00   0.00   0.00    -0.12   0.25  -0.04
    20   8    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.13   0.14  -0.05
    21   1    -0.01   0.01   0.03    -0.02   0.00   0.02    -0.22   0.08   0.02
    22   7    -0.01  -0.03   0.04    -0.01  -0.01   0.01     0.03  -0.14   0.20
    23   6     0.01  -0.03   0.01     0.01   0.00   0.00     0.19  -0.19   0.02
    24   1    -0.08  -0.07   0.03    -0.02  -0.02   0.01    -0.04  -0.20   0.20
    25   6    -0.01  -0.01   0.00     0.01   0.00   0.00     0.11  -0.09   0.00
    26   1     0.00  -0.01  -0.02     0.01   0.00  -0.01     0.18  -0.05  -0.22
    27   1     0.04  -0.07   0.01     0.02  -0.02   0.00     0.32  -0.44  -0.01
    28   6    -0.02  -0.01   0.02     0.01   0.00   0.00     0.00  -0.10   0.04
    29   1    -0.01   0.00  -0.01     0.01   0.01   0.00     0.11   0.00  -0.04
    30   1     0.00  -0.02   0.00     0.01   0.00   0.00     0.16  -0.07  -0.03
    31   1     0.01   0.01   0.03     0.02   0.01   0.01     0.03  -0.09   0.05
    32   1    -0.04  -0.02   0.04    -0.01   0.00   0.02     0.00  -0.11   0.05
    33   1    -0.02   0.02  -0.01     0.00   0.01  -0.01    -0.07   0.14  -0.01
    34  29     0.03   0.15   0.23    -0.05   0.01   0.00     0.01   0.00  -0.03
    35  17     0.00  -0.16  -0.19    -0.01   0.01   0.02     0.00   0.00   0.00
    36   8     0.02  -0.14  -0.50    -0.02  -0.03  -0.07     0.00   0.01   0.03
    37   8     0.01  -0.02   0.00     0.00   0.03   0.00     0.04  -0.01   0.01
    38   1     0.12  -0.10  -0.48     0.04   0.02  -0.05    -0.13  -0.11  -0.05
    39   1     0.05  -0.12  -0.47     0.05   0.04  -0.02     0.08   0.10   0.06
    40   1    -0.07  -0.05  -0.02     0.36   0.11   0.03    -0.08  -0.07  -0.05
    41   1     0.01   0.03  -0.06    -0.02  -0.13   0.33     0.06   0.09  -0.03
    42   1     0.02   0.02   0.08    -0.12   0.03  -0.36     0.01  -0.03  -0.02
    43   1     0.09   0.04   0.03    -0.37  -0.14  -0.08    -0.02  -0.03   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    432.0400               439.2359               445.1514
 Red. masses --      1.4809                 1.1747                 2.3339
 Frc consts  --      0.1629                 0.1335                 0.2725
 IR Inten    --    357.7229               147.6566               182.5390
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.06  -0.01     0.02  -0.01   0.00    -0.04  -0.11  -0.01
     2   6    -0.02   0.00  -0.04     0.00   0.00  -0.01    -0.05  -0.02  -0.09
     3   6     0.00   0.02  -0.03     0.00   0.01  -0.02     0.02   0.03  -0.05
     4   6    -0.01   0.03   0.00    -0.01   0.01   0.00     0.00   0.04   0.00
     5   6    -0.04   0.04   0.01    -0.02   0.03   0.01    -0.07   0.05   0.00
     6   7    -0.02   0.04   0.00    -0.04   0.00  -0.03    -0.02   0.10   0.02
     7   8     0.09  -0.03   0.04     0.02  -0.01   0.01     0.15  -0.07   0.08
     8   8    -0.02  -0.03   0.01     0.02  -0.02   0.02    -0.09  -0.04   0.04
     9   1     0.00   0.01   0.03    -0.02  -0.01   0.01     0.02   0.03   0.07
    10   1     0.00   0.03  -0.01    -0.02   0.02   0.01     0.02   0.04  -0.04
    11   1     0.00   0.03   0.00     0.00   0.01  -0.01     0.03   0.03   0.04
    12   1     0.02   0.02  -0.04     0.00   0.01  -0.02     0.09   0.05  -0.10
    13   1    -0.06   0.04   0.00    -0.01   0.03   0.02    -0.11   0.06  -0.01
    14   1    -0.04   0.02   0.01    -0.04   0.06   0.01    -0.05   0.01   0.02
    15   1    -0.05   0.03  -0.05     0.01  -0.02   0.00    -0.13   0.08  -0.14
    16   1     0.15  -0.13   0.02     0.03  -0.03   0.00     0.27  -0.27  -0.04
    17   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.01   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    19   8     0.00   0.00   0.00     0.00  -0.01   0.01    -0.01   0.01  -0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.01
    23   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01  -0.01   0.00
    24   1     0.00   0.00   0.00     0.01   0.01  -0.01     0.01   0.00   0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.01     0.01   0.00  -0.01
    27   1     0.00   0.00   0.00    -0.01   0.02   0.00     0.01  -0.02   0.00
    28   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.01  -0.01   0.00
    29   1     0.01   0.00   0.00     0.00  -0.01   0.00     0.00   0.00  -0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
    32   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00  -0.01
    33   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.01   0.01   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.00  -0.01
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.06   0.07   0.03    -0.02  -0.02  -0.01    -0.04  -0.05  -0.01
    37   8     0.00   0.00   0.01     0.04   0.00   0.05    -0.02  -0.01  -0.02
    38   1    -0.34  -0.40  -0.31     0.10   0.12   0.10     0.23   0.29   0.24
    39   1    -0.43  -0.51  -0.24     0.11   0.13   0.04     0.32   0.39   0.17
    40   1    -0.09  -0.04  -0.02    -0.57  -0.21  -0.12     0.21   0.08   0.05
    41   1     0.00   0.02  -0.11     0.04   0.16  -0.70    -0.03  -0.09   0.24
    42   1    -0.03   0.04   0.03    -0.01  -0.02  -0.04    -0.04   0.11   0.12
    43   1     0.00   0.08  -0.01    -0.07   0.00  -0.02     0.06   0.20  -0.01
                     34                     35                     36
                      A                      A                      A
 Frequencies --    509.2749               537.5315               571.5095
 Red. masses --      3.3557                 3.4621                 1.1914
 Frc consts  --      0.5128                 0.5894                 0.2293
 IR Inten    --     12.1720                 4.1923                79.5853
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.00   0.05
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.02  -0.01
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.03  -0.02
     5   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.02  -0.02
     6   7     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.02   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04  -0.06
     8   8     0.00   0.00   0.01     0.00   0.00   0.00    -0.03   0.01   0.02
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00   0.03
    10   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.06  -0.05  -0.06
    11   1     0.00   0.00   0.00     0.00   0.00   0.01     0.04  -0.04   0.05
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.06   0.04  -0.02
    13   1     0.00   0.00   0.00     0.01   0.00   0.00     0.02   0.03   0.04
    14   1     0.00   0.00   0.00     0.00   0.01  -0.01    -0.01   0.06  -0.05
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.00  -0.02
    16   1     0.00   0.00  -0.01     0.00  -0.01  -0.02    -0.10   0.28   0.82
    17   6    -0.08  -0.08  -0.13     0.15   0.04  -0.10    -0.01   0.00   0.00
    18   6     0.06   0.12  -0.09    -0.02  -0.02  -0.12     0.00   0.00   0.00
    19   8    -0.14  -0.03   0.00     0.15  -0.11   0.12    -0.01   0.01   0.00
    20   8     0.08  -0.15   0.06     0.03   0.12  -0.02     0.01   0.00   0.00
    21   1     0.15   0.15   0.47    -0.21   0.15   0.50     0.00   0.01   0.02
    22   7    -0.05   0.11   0.18    -0.11  -0.11   0.10     0.00   0.00   0.00
    23   6    -0.05   0.02  -0.03    -0.02  -0.07   0.01     0.00   0.00   0.00
    24   1    -0.17   0.05   0.17    -0.21  -0.25   0.09     0.01   0.01   0.00
    25   6    -0.02  -0.01   0.00    -0.11   0.09  -0.02     0.01   0.00   0.00
    26   1    -0.11   0.15  -0.26     0.07   0.02  -0.14     0.00   0.00   0.00
    27   1     0.05  -0.22  -0.06     0.07  -0.26  -0.01     0.00   0.00   0.00
    28   6     0.13   0.06   0.00    -0.12   0.06   0.00     0.00   0.00   0.00
    29   1    -0.01  -0.06   0.02    -0.11   0.12  -0.03     0.00   0.00   0.00
    30   1    -0.05  -0.05   0.01    -0.08   0.13  -0.04     0.01  -0.01   0.00
    31   1     0.32   0.14   0.05     0.02   0.19   0.06     0.00  -0.01   0.00
    32   1     0.09  -0.05   0.14    -0.27   0.02   0.15     0.01   0.00  -0.01
    33   1     0.09   0.38  -0.09    -0.08   0.13  -0.13     0.00   0.00   0.00
    34  29     0.01  -0.01  -0.01     0.02   0.00  -0.01     0.00   0.00   0.00
    35  17    -0.01   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    37   8     0.01   0.00   0.00    -0.01   0.01   0.00    -0.01   0.01   0.01
    38   1    -0.04  -0.05  -0.04    -0.01  -0.03  -0.04     0.00   0.00   0.00
    39   1     0.03   0.03   0.02     0.02   0.01   0.01     0.00   0.00   0.01
    40   1     0.00  -0.01   0.00     0.02   0.02   0.01     0.15   0.04   0.01
    41   1     0.01   0.01   0.00    -0.05  -0.13  -0.17    -0.09  -0.31  -0.24
    42   1     0.00   0.00   0.00    -0.01   0.01   0.02    -0.03   0.05   0.01
    43   1     0.00   0.00   0.00     0.01   0.01   0.00     0.02   0.02   0.00
                     37                     38                     39
                      A                      A                      A
 Frequencies --    576.0891               613.4582               631.2240
 Red. masses --      1.0926                 1.8328                 1.1470
 Frc consts  --      0.2136                 0.4064                 0.2693
 IR Inten    --    197.0768                 4.7961                89.6058
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.02    -0.01  -0.02  -0.01     0.00   0.00  -0.02
     2   6     0.00   0.00  -0.02     0.03   0.02  -0.06    -0.01  -0.01  -0.01
     3   6     0.01   0.01  -0.01     0.00   0.08  -0.05    -0.01   0.00   0.01
     4   6     0.00   0.00   0.01    -0.04   0.09   0.12     0.00   0.00   0.00
     5   6    -0.01   0.00   0.01     0.07  -0.10   0.09     0.00   0.00   0.00
     6   7     0.00   0.01  -0.02     0.06  -0.03  -0.08     0.00  -0.01   0.01
     7   8     0.01  -0.01  -0.03     0.01  -0.02   0.00     0.00   0.02   0.00
     8   8    -0.01   0.00   0.01    -0.04   0.02   0.00     0.02  -0.01   0.00
     9   1    -0.01  -0.02   0.00    -0.22  -0.17  -0.17     0.00   0.01   0.00
    10   1    -0.02   0.01   0.03    -0.31   0.21   0.35     0.01   0.00  -0.01
    11   1     0.01   0.01   0.00    -0.07   0.17  -0.21    -0.01   0.00   0.02
    12   1     0.02   0.01  -0.02    -0.10  -0.13  -0.03     0.00   0.01   0.00
    13   1    -0.06   0.00  -0.01    -0.18  -0.14  -0.15     0.02   0.00   0.00
    14   1     0.00  -0.04   0.03     0.08  -0.35   0.29     0.00   0.01  -0.01
    15   1     0.01  -0.01  -0.02     0.00   0.01  -0.03    -0.02  -0.01   0.00
    16   1    -0.04   0.14   0.39    -0.01   0.04   0.17     0.00   0.02   0.03
    17   6     0.02  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00  -0.02
    18   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.00   0.02
    19   8     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    20   8    -0.01   0.00   0.00     0.01   0.00   0.00     0.00   0.00  -0.01
    21   1    -0.01  -0.02  -0.04    -0.01   0.02   0.05    -0.07   0.05   0.21
    22   7    -0.01  -0.01   0.01     0.00   0.00   0.00     0.01   0.01   0.01
    23   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    24   1    -0.02  -0.02   0.01     0.01   0.01   0.00     0.02   0.03   0.01
    25   6    -0.01   0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    26   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00  -0.01
    27   1     0.00  -0.02   0.00     0.00   0.00   0.00     0.00  -0.01  -0.01
    28   6    -0.01   0.01   0.00     0.00   0.00   0.00    -0.01  -0.01   0.01
    29   1    -0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    30   1    -0.01   0.01   0.00     0.01   0.00   0.00     0.02  -0.01  -0.01
    31   1     0.01   0.02   0.00    -0.01  -0.01   0.00    -0.05  -0.04  -0.01
    32   1    -0.02   0.00   0.02     0.01   0.00  -0.01     0.01   0.01  -0.03
    33   1     0.00   0.01  -0.01    -0.01   0.00   0.00    -0.03   0.02   0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.05  -0.05   0.02
    37   8     0.02  -0.03  -0.02    -0.01   0.01   0.01     0.00   0.00   0.00
    38   1     0.00   0.02   0.02     0.00   0.02   0.02    -0.11   0.39   0.52
    39   1     0.00   0.01  -0.02     0.00   0.00  -0.02    -0.22  -0.03  -0.67
    40   1    -0.32  -0.10  -0.03     0.10   0.03   0.01     0.02   0.01   0.00
    41   1     0.19   0.64   0.49    -0.06  -0.18  -0.13     0.00  -0.01   0.01
    42   1     0.04  -0.04  -0.03     0.09  -0.03  -0.19    -0.01  -0.01   0.04
    43   1    -0.04   0.01  -0.02    -0.13  -0.03  -0.07     0.02   0.01   0.01
                     40                     41                     42
                      A                      A                      A
 Frequencies --    637.6094               658.0121               687.3827
 Red. masses --      1.3471                 3.3953                 2.7785
 Frc consts  --      0.3227                 0.8662                 0.7735
 IR Inten    --    140.6080                12.3361               115.3084
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.01    -0.07  -0.01   0.15     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.08   0.19   0.13     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.05   0.08     0.00   0.00   0.00
     4   6     0.00  -0.01   0.00     0.03  -0.12  -0.02     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.02  -0.01  -0.03     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.05   0.12  -0.18     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.02  -0.09   0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.14   0.02  -0.07     0.00   0.00   0.00
     9   1     0.01   0.00   0.01     0.06   0.00   0.00     0.00   0.00   0.00
    10   1     0.01  -0.01  -0.01     0.10  -0.17  -0.05     0.00   0.00   0.00
    11   1     0.00  -0.01   0.00     0.05  -0.14  -0.05     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07  -0.03   0.13     0.00   0.00   0.00
    13   1     0.00   0.01   0.01    -0.13   0.06   0.13     0.00   0.00   0.00
    14   1     0.00   0.01  -0.01     0.04  -0.03  -0.05     0.00   0.00   0.00
    15   1     0.01   0.00   0.00     0.05   0.22   0.13     0.00   0.00   0.00
    16   1     0.00  -0.01  -0.02     0.10  -0.25  -0.25     0.00   0.00   0.00
    17   6     0.01   0.00  -0.04     0.00   0.00   0.00     0.06  -0.09   0.13
    18   6    -0.04   0.01   0.07     0.00   0.00   0.00     0.10  -0.07   0.05
    19   8     0.00  -0.02  -0.01     0.00   0.00   0.00     0.05   0.17  -0.06
    20   8     0.02  -0.01  -0.05     0.00   0.00   0.00    -0.08  -0.10  -0.09
    21   1    -0.25   0.18   0.78     0.01   0.00  -0.02    -0.54  -0.26   0.50
    22   7     0.04   0.04  -0.03     0.00   0.00   0.00    -0.01  -0.03   0.01
    23   6     0.02   0.03  -0.01     0.00  -0.01   0.00    -0.07  -0.03   0.01
    24   1     0.09   0.13  -0.03     0.01   0.00   0.00    -0.01  -0.04   0.01
    25   6     0.04  -0.03   0.01     0.00   0.00   0.00    -0.09   0.06  -0.02
    26   1    -0.02   0.00   0.05     0.00   0.00  -0.01    -0.01  -0.02   0.00
    27   1     0.00   0.11   0.00     0.00  -0.02   0.00    -0.07  -0.05   0.01
    28   6    -0.05  -0.06   0.03     0.00   0.00   0.00     0.08   0.11  -0.04
    29   1     0.03   0.02  -0.03    -0.01   0.00   0.00    -0.05  -0.03   0.06
    30   1     0.07  -0.06  -0.01     0.00   0.00   0.00    -0.14   0.11   0.01
    31   1    -0.21  -0.19  -0.04     0.00   0.00   0.00     0.14   0.25   0.01
    32   1     0.06   0.03  -0.15     0.00   0.00   0.00     0.02   0.01   0.12
    33   1    -0.15   0.02   0.05     0.00   0.00   0.00     0.26  -0.16   0.08
    34  29     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.01   0.02  -0.01     0.02  -0.01   0.01     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00  -0.01   0.01     0.00   0.00   0.00
    38   1     0.04  -0.10  -0.14    -0.03   0.09   0.12     0.01  -0.01  -0.01
    39   1     0.06   0.01   0.19    -0.07  -0.03  -0.16     0.00   0.00   0.02
    40   1    -0.04  -0.01   0.00    -0.06  -0.03  -0.02     0.01   0.00   0.00
    41   1     0.02   0.08   0.06     0.01   0.04  -0.01    -0.01  -0.03  -0.03
    42   1     0.00   0.00  -0.01     0.08   0.19  -0.50     0.00   0.00  -0.01
    43   1    -0.01   0.00   0.00    -0.25  -0.19  -0.11     0.00   0.00   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    708.7625               727.7566               765.7679
 Red. masses --      4.7114                 2.7233                 2.8894
 Frc consts  --      1.3944                 0.8498                 0.9983
 IR Inten    --     13.5562                 5.8056                84.4595
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.05  -0.13     0.00   0.00  -0.01     0.00   0.00   0.00
     2   6    -0.19   0.08  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.15  -0.05   0.19     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00  -0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.11  -0.08  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.06   0.06  -0.12     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.10   0.18  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.11  -0.20   0.12     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.01   0.24  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.10  -0.17   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.06  -0.15   0.39     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.09   0.08   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.11  -0.05   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.15  -0.20   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.30   0.16  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.26  -0.02   0.21     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.05   0.04   0.01    -0.18   0.13   0.21
    18   6     0.00   0.00   0.00     0.05   0.08   0.02    -0.02   0.00   0.00
    19   8     0.00   0.00   0.00    -0.03  -0.04  -0.02    -0.04  -0.12  -0.08
    20   8     0.00   0.00   0.00     0.04   0.02   0.00     0.09   0.08  -0.08
    21   1     0.00   0.00  -0.01     0.12   0.15   0.06     0.16   0.41   0.35
    22   7    -0.01   0.00   0.00     0.21   0.00  -0.06    -0.05  -0.07  -0.01
    23   6     0.00   0.00   0.00    -0.02  -0.18   0.08     0.01  -0.03   0.00
    24   1    -0.01   0.00   0.00     0.45   0.04  -0.02    -0.11  -0.11  -0.01
    25   6     0.01   0.00   0.00    -0.15  -0.01   0.02     0.03  -0.02  -0.03
    26   1     0.00   0.00   0.00     0.13  -0.02  -0.17    -0.01  -0.11   0.13
    27   1     0.01   0.01   0.00    -0.16  -0.47  -0.01     0.06   0.11   0.04
    28   6     0.00   0.00   0.00    -0.02   0.12  -0.03     0.07   0.02  -0.05
    29   1     0.01   0.00   0.00    -0.40  -0.01  -0.19     0.22  -0.10   0.18
    30   1     0.00   0.00   0.00     0.18  -0.01  -0.17    -0.19   0.11   0.11
    31   1     0.00   0.00   0.00    -0.07   0.00  -0.07     0.24   0.27   0.05
    32   1     0.00   0.00   0.00     0.12   0.10  -0.11    -0.02  -0.16   0.22
    33   1     0.00   0.00   0.00     0.05   0.03   0.02     0.23  -0.19   0.05
    34  29     0.00   0.00   0.00    -0.02   0.00   0.01     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.01   0.00  -0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03  -0.04  -0.06     0.00  -0.02  -0.02     0.00   0.01   0.01
    39   1     0.06   0.04   0.10     0.01   0.00   0.03     0.00   0.00  -0.01
    40   1     0.02   0.01   0.01     0.00   0.00   0.00    -0.02   0.00   0.00
    41   1    -0.02  -0.05  -0.03     0.00   0.01   0.02     0.02   0.05   0.05
    42   1     0.12   0.01  -0.18     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.06   0.00  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
                     46                     47                     48
                      A                      A                      A
 Frequencies --    790.7327               828.8293               841.2863
 Red. masses --      4.9708                 1.4628                 1.8722
 Frc consts  --      1.8312                 0.5921                 0.7807
 IR Inten    --      4.8167                 1.1098                 3.7157
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.16   0.20   0.38     0.00   0.00   0.00     0.08   0.01   0.09
     2   6    -0.10  -0.01  -0.02     0.00   0.00   0.00    -0.02  -0.07  -0.08
     3   6     0.09   0.01  -0.20     0.00   0.00   0.00    -0.12  -0.02   0.01
     4   6     0.04   0.01   0.01     0.00   0.00   0.00    -0.06   0.05   0.02
     5   6     0.01   0.00   0.02     0.00   0.00   0.00     0.03   0.00   0.05
     6   7    -0.02  -0.05   0.05     0.00   0.00   0.00     0.03   0.03  -0.04
     7   8     0.04   0.10  -0.11     0.00   0.00   0.00    -0.02  -0.08   0.02
     8   8     0.01  -0.18  -0.06     0.00   0.00   0.00     0.04   0.07  -0.05
     9   1    -0.02  -0.23  -0.02     0.00   0.00   0.00     0.02   0.37   0.04
    10   1    -0.08   0.05   0.13     0.00   0.00   0.00     0.16  -0.17  -0.01
    11   1     0.11   0.01   0.10     0.00   0.00   0.00     0.07  -0.24   0.50
    12   1     0.30   0.05  -0.33     0.00   0.00   0.00     0.27   0.37  -0.17
    13   1    -0.02  -0.04  -0.12     0.00   0.00   0.00    -0.12  -0.01  -0.04
    14   1    -0.01  -0.09   0.13     0.00   0.00   0.00     0.05  -0.14   0.13
    15   1     0.23  -0.17  -0.09     0.00   0.00   0.00     0.13  -0.09  -0.20
    16   1     0.23  -0.21  -0.29     0.00   0.00   0.00    -0.13   0.06  -0.12
    17   6     0.00   0.00   0.00    -0.03   0.02   0.09     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00  -0.03  -0.06     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.02   0.00   0.04     0.00   0.00   0.00
    22   7     0.00   0.00   0.00    -0.09  -0.01  -0.01     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.01   0.06   0.02     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.18  -0.09  -0.02     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.04   0.03   0.09     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.19   0.21  -0.21     0.00   0.00   0.00
    27   1     0.00  -0.01   0.00    -0.10  -0.25  -0.07     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.04  -0.02   0.02     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.38   0.06  -0.28     0.00   0.00   0.00
    30   1     0.01   0.00   0.00     0.47  -0.23  -0.17    -0.01   0.00   0.00
    31   1     0.00   0.00   0.00     0.08  -0.30  -0.04     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.05   0.20  -0.17     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.08  -0.11  -0.04     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.01   0.02     0.00   0.00   0.00    -0.01   0.00   0.00
    39   1    -0.03  -0.03  -0.04     0.00   0.00   0.00    -0.01  -0.01  -0.02
    40   1     0.02   0.01   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    41   1     0.00  -0.01   0.00     0.00   0.00   0.00    -0.01  -0.02  -0.01
    42   1    -0.01  -0.09   0.16     0.00   0.00   0.00     0.07  -0.02  -0.06
    43   1     0.11   0.04   0.03     0.00   0.00   0.00    -0.07   0.11  -0.06
                     49                     50                     51
                      A                      A                      A
 Frequencies --    905.2733               910.2652               933.1775
 Red. masses --      2.0898                 2.2575                 2.1852
 Frc consts  --      1.0090                 1.1021                 1.1212
 IR Inten    --      0.0838                 8.9672                12.8500
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.01  -0.04     0.00   0.00   0.00     0.01   0.03   0.07
     2   6     0.07   0.07  -0.02     0.00   0.00   0.00    -0.02  -0.05  -0.08
     3   6    -0.01   0.11  -0.11     0.00   0.00   0.00     0.00   0.03   0.12
     4   6    -0.12  -0.02   0.05     0.00   0.00   0.00    -0.03   0.00   0.14
     5   6    -0.05  -0.06   0.09     0.00   0.00   0.00    -0.11   0.01  -0.06
     6   7     0.09  -0.10   0.02     0.00   0.00   0.00     0.10  -0.03  -0.15
     7   8     0.01   0.04  -0.01     0.00   0.00   0.00     0.00  -0.02  -0.01
     8   8    -0.03  -0.03   0.02     0.00   0.00   0.00     0.02   0.01  -0.02
     9   1     0.12   0.27   0.46     0.00  -0.01  -0.01     0.01  -0.09   0.28
    10   1     0.27  -0.19  -0.31    -0.01   0.00   0.01    -0.05   0.16  -0.03
    11   1     0.15  -0.09  -0.08     0.00   0.00   0.00    -0.14   0.20  -0.04
    12   1     0.03   0.27  -0.11     0.00  -0.01   0.00    -0.07  -0.28   0.12
    13   1     0.21  -0.04   0.29    -0.01   0.00  -0.01     0.10   0.07   0.19
    14   1     0.02   0.14  -0.21     0.00  -0.01   0.01    -0.10   0.25  -0.27
    15   1     0.00   0.06   0.06     0.00   0.00   0.00    -0.01  -0.11  -0.02
    16   1     0.06  -0.03   0.04     0.00   0.00   0.00    -0.03   0.03  -0.05
    17   6     0.00   0.00   0.00     0.00   0.00   0.10     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.04   0.00  -0.10     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.05   0.01  -0.01     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.01  -0.04  -0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00    -0.09  -0.12   0.01     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.07   0.13   0.02     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.06   0.07   0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.19   0.10   0.04     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00  -0.05   0.01     0.00   0.00   0.00
    26   1     0.00   0.01  -0.01     0.05   0.26  -0.25     0.00   0.00   0.00
    27   1     0.00  -0.01   0.00     0.01  -0.25  -0.02     0.00   0.00   0.00
    28   6     0.00   0.00   0.00    -0.14  -0.14  -0.07     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.03  -0.18   0.04     0.00   0.00   0.00
    30   1     0.00   0.01   0.00     0.06   0.24  -0.02     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.16   0.27   0.10     0.00   0.00   0.00
    32   1    -0.01  -0.01   0.01    -0.37  -0.37   0.36     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.11   0.03  -0.07     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    39   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    42   1     0.10  -0.08  -0.13     0.00   0.00   0.00    -0.01   0.00   0.25
    43   1    -0.08  -0.17   0.04     0.00   0.01   0.00     0.53   0.15  -0.20
                     52                     53                     54
                      A                      A                      A
 Frequencies --    943.2118               957.9515               981.3173
 Red. masses --      2.8809                 2.3700                 2.0469
 Frc consts  --      1.5101                 1.2814                 1.1613
 IR Inten    --      3.0332                 4.1719                 5.4634
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.03   0.01   0.04     0.00   0.00   0.00
     2   6     0.00   0.00   0.00    -0.05  -0.02  -0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.03   0.17   0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.06  -0.12  -0.11     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.06  -0.16   0.11     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.07   0.06  -0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00  -0.04   0.01     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.03   0.02  -0.02     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00  -0.13  -0.26     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.05   0.06  -0.19     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.16   0.34  -0.01     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.12   0.15   0.06     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.17  -0.03   0.61     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01   0.16  -0.06     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.09  -0.03   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.05   0.03  -0.05     0.00   0.00   0.00
    17   6     0.01   0.00   0.01     0.00   0.00   0.00     0.02  -0.01  -0.12
    18   6    -0.03  -0.01  -0.04     0.00   0.00   0.00    -0.03  -0.09   0.14
    19   8     0.02   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.02
    20   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.05   0.01
    21   1    -0.03  -0.05  -0.01     0.00   0.00   0.00     0.06   0.11   0.01
    22   7    -0.03   0.08   0.00     0.00   0.00   0.00    -0.06  -0.03  -0.05
    23   6    -0.13  -0.17   0.03     0.00   0.00   0.00    -0.08   0.04   0.08
    24   1     0.02   0.06   0.00     0.00   0.00   0.00     0.17   0.07  -0.02
    25   6     0.27  -0.08   0.04     0.00   0.00   0.00     0.08   0.06  -0.02
    26   1    -0.49  -0.18   0.00     0.00   0.00   0.00     0.16   0.25  -0.24
    27   1    -0.19  -0.11   0.03     0.00   0.00   0.00    -0.22  -0.36  -0.05
    28   6    -0.08   0.16  -0.04     0.00   0.00   0.00     0.09  -0.03  -0.06
    29   1     0.28  -0.03   0.01     0.00   0.00   0.00    -0.03  -0.33   0.06
    30   1     0.29  -0.01   0.04     0.00   0.00   0.00     0.15   0.37  -0.05
    31   1    -0.11   0.23  -0.03     0.00   0.00   0.00    -0.05   0.34   0.01
    32   1    -0.39   0.35  -0.03     0.00   0.00   0.00     0.15  -0.21   0.13
    33   1     0.00   0.01  -0.03     0.00   0.00   0.00    -0.12  -0.18   0.12
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.01   0.00  -0.01
    39   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00  -0.01   0.01
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    42   1     0.00   0.00   0.00    -0.10   0.07   0.13     0.00   0.00   0.00
    43   1     0.00   0.00   0.00    -0.03   0.30  -0.06     0.00   0.00   0.00
                     55                     56                     57
                      A                      A                      A
 Frequencies --    998.4411              1026.0110              1037.4732
 Red. masses --      2.2967                 2.9419                 2.9719
 Frc consts  --      1.3489                 1.8246                 1.8847
 IR Inten    --     13.0202                 4.5321                67.7183
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03  -0.02  -0.04     0.07   0.00   0.00     0.00   0.00   0.00
     2   6    -0.08  -0.06   0.10    -0.17   0.20   0.04     0.00   0.00   0.00
     3   6    -0.04   0.09  -0.08    -0.02   0.05  -0.11     0.00   0.00   0.00
     4   6     0.07  -0.13  -0.05     0.01  -0.07   0.14     0.00   0.00   0.00
     5   6    -0.10   0.14   0.05     0.08  -0.07  -0.12     0.00   0.00   0.00
     6   7     0.12  -0.03  -0.04    -0.08  -0.03   0.00     0.00   0.00   0.00
     7   8    -0.01   0.01   0.00     0.02  -0.10   0.05     0.00   0.00   0.00
     8   8     0.03   0.02   0.01     0.07   0.06  -0.01     0.00   0.00   0.00
     9   1     0.05  -0.41   0.03     0.04  -0.14   0.22     0.00   0.00   0.00
    10   1    -0.03  -0.17   0.16     0.06  -0.21   0.26     0.00   0.01  -0.01
    11   1    -0.06   0.13   0.11     0.06  -0.04   0.03     0.00   0.00   0.00
    12   1    -0.05   0.34  -0.03     0.18   0.00  -0.25     0.00   0.00   0.00
    13   1    -0.45   0.17   0.01     0.24  -0.14  -0.28     0.00   0.00   0.01
    14   1    -0.04  -0.18   0.22     0.00   0.03  -0.07     0.00   0.00   0.00
    15   1    -0.19  -0.06   0.20    -0.38   0.29   0.11     0.01   0.00   0.00
    16   1    -0.06   0.08  -0.03    -0.10   0.06  -0.01     0.01  -0.01   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.15  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.07  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.06  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.17  -0.08   0.12
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.08   0.22  -0.07
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.21   0.12
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.13   0.00
    26   1     0.00   0.00   0.00     0.00   0.01   0.00    -0.19   0.31  -0.23
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.01  -0.08
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.11  -0.01
    29   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.03  -0.33   0.08
    30   1     0.00   0.00   0.00     0.00  -0.01   0.00    -0.21  -0.42   0.10
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.07  -0.05
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22   0.30  -0.08
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.23   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    40   1     0.03   0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1    -0.01  -0.03  -0.01     0.01   0.01   0.01     0.00   0.00   0.00
    42   1     0.17  -0.11  -0.03    -0.15   0.00   0.20     0.00   0.00  -0.01
    43   1     0.15  -0.16  -0.02     0.25  -0.08   0.00    -0.01   0.00   0.00
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1050.0031              1052.3877              1079.2679
 Red. masses --      1.4153                 2.7297                 1.7957
 Frc consts  --      0.9193                 1.7812                 1.2324
 IR Inten    --     10.0814                10.3788                 9.9256
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.01   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.11  -0.06   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     3   6     0.06  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.04   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.04   0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.04   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.05  -0.11   0.28     0.00  -0.01   0.02     0.00   0.00   0.00
    10   1     0.00   0.16  -0.26     0.00   0.01  -0.01     0.00   0.00   0.00
    11   1    -0.11   0.21  -0.04    -0.01   0.01   0.00     0.00   0.00   0.00
    12   1     0.02  -0.27  -0.02     0.00  -0.01   0.00     0.00   0.00   0.00
    13   1    -0.09   0.04   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.22  -0.11  -0.32     0.01  -0.01  -0.02     0.00   0.00   0.00
    15   1    -0.15   0.03  -0.09    -0.01   0.00   0.00     0.00   0.00   0.00
    16   1    -0.07   0.07  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.02  -0.01  -0.03     0.01  -0.02  -0.09
    18   6     0.00   0.00   0.00     0.13  -0.13  -0.01     0.09  -0.04   0.10
    19   8     0.00   0.00   0.00    -0.06  -0.01  -0.02    -0.04   0.00   0.00
    20   8     0.00   0.00   0.00     0.01   0.06  -0.01     0.00   0.04   0.01
    21   1     0.00  -0.01   0.00     0.09   0.16   0.00     0.07   0.11   0.01
    22   7     0.00   0.00   0.00     0.10   0.03   0.07    -0.04   0.02  -0.01
    23   6     0.00   0.00   0.00    -0.15  -0.03  -0.05     0.09  -0.01  -0.05
    24   1     0.00   0.00   0.00     0.09   0.02   0.07    -0.17   0.28  -0.04
    25   6     0.00  -0.01   0.00     0.02   0.19  -0.01    -0.03  -0.06   0.10
    26   1     0.01   0.00   0.00    -0.40  -0.07   0.00     0.25  -0.14   0.21
    27   1     0.00   0.00   0.00    -0.06   0.09   0.01    -0.09   0.24  -0.05
    28   6     0.00   0.00   0.00    -0.03  -0.16   0.05    -0.07   0.03  -0.09
    29   1     0.00  -0.01   0.00     0.05   0.53  -0.13    -0.23  -0.06  -0.07
    30   1     0.00   0.00   0.00     0.10   0.18  -0.06     0.15  -0.19  -0.02
    31   1     0.00   0.01   0.00     0.09  -0.22   0.06     0.18   0.18   0.00
    32   1     0.01   0.00   0.00    -0.23  -0.06   0.06    -0.40   0.02   0.16
    33   1    -0.01   0.01   0.00     0.37  -0.16   0.04     0.45   0.02   0.16
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    40   1     0.02   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    41   1    -0.01  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.22  -0.08  -0.34     0.01   0.00  -0.02     0.00   0.00   0.00
    43   1    -0.47  -0.12   0.10    -0.03  -0.01   0.01     0.00   0.00   0.00
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1105.9887              1122.0792              1144.1452
 Red. masses --      2.1380                 2.1568                 3.3618
 Frc consts  --      1.5409                 1.6000                 2.5929
 IR Inten    --     26.1368                12.9147                59.3590
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02   0.01   0.01     0.02  -0.01  -0.01     0.00   0.00   0.00
     2   6    -0.09   0.14  -0.04    -0.08  -0.08   0.16     0.00   0.00   0.00
     3   6     0.02  -0.10   0.01     0.11  -0.06  -0.09     0.00   0.00   0.00
     4   6     0.03   0.07  -0.10    -0.10   0.07  -0.01     0.00   0.00   0.00
     5   6    -0.10   0.00   0.11     0.05  -0.03   0.05     0.00   0.00   0.00
     6   7     0.07  -0.10   0.02    -0.01   0.07  -0.11     0.00   0.00   0.00
     7   8     0.01  -0.05   0.02    -0.01   0.02   0.00     0.00   0.00   0.00
     8   8     0.04   0.03  -0.01     0.01   0.00   0.01     0.00   0.00   0.00
     9   1    -0.09   0.21  -0.45    -0.04   0.43  -0.04     0.00  -0.01   0.00
    10   1    -0.11   0.26  -0.15     0.10  -0.06  -0.12     0.00   0.01   0.00
    11   1     0.00  -0.08   0.00     0.18  -0.17  -0.27    -0.01   0.00   0.01
    12   1     0.14  -0.30  -0.10    -0.01  -0.16  -0.04     0.01   0.00  -0.01
    13   1    -0.03   0.06   0.34    -0.13   0.04   0.22     0.01   0.00   0.01
    14   1    -0.16   0.11   0.12     0.05  -0.04   0.07     0.00   0.01  -0.01
    15   1    -0.19   0.26  -0.11    -0.25  -0.16   0.42     0.01   0.00   0.00
    16   1    -0.05   0.03  -0.01    -0.03   0.05   0.00    -0.01   0.01   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.03  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.21  -0.05
    19   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.02  -0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.06  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.08  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.25  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.07   0.12
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.11   0.02  -0.01
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09  -0.04  -0.08
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.03  -0.06
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.30  -0.17   0.14
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.04   0.06   0.08
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.10  -0.09   0.11
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.31   0.00   0.04
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.20  -0.17  -0.03
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.29  -0.16
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.57  -0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    40   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    42   1     0.06  -0.07  -0.02    -0.03  -0.01   0.19     0.00   0.01  -0.01
    43   1     0.13  -0.31   0.06     0.22   0.27  -0.16     0.00  -0.01   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1150.1470              1175.2452              1188.0983
 Red. masses --      1.8164                 1.8264                 1.4712
 Frc consts  --      1.4157                 1.4863                 1.2235
 IR Inten    --      9.2687                14.5604               141.6411
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.03  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.01  -0.04   0.14     0.00   0.00   0.00     0.00   0.00   0.00
     3   6    -0.07  -0.05  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.06   0.08   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.04  -0.09  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.03   0.06  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.01   0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.02  -0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.03  -0.21  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.13   0.27   0.08     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.14   0.08   0.40     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.29   0.03  -0.32     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.19  -0.03   0.27     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.11   0.23  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.28  -0.04  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00     0.19   0.08  -0.01     0.08   0.06   0.01
    19   8     0.00   0.00   0.00    -0.01   0.01  -0.01     0.00   0.01   0.00
    20   8     0.00   0.00   0.00    -0.02  -0.03   0.00    -0.01  -0.02   0.00
    21   1     0.00   0.00   0.00     0.14   0.16   0.02     0.07   0.08   0.01
    22   7     0.00   0.00   0.00     0.01  -0.03  -0.02    -0.10  -0.06  -0.05
    23   6     0.00   0.00   0.00    -0.03   0.04   0.02    -0.02   0.04   0.05
    24   1     0.00   0.00   0.00    -0.50  -0.37  -0.08     0.65   0.08   0.05
    25   6     0.00   0.00   0.00     0.03  -0.05  -0.02     0.02  -0.02  -0.07
    26   1     0.00   0.00   0.00     0.18   0.09  -0.03     0.10   0.15  -0.12
    27   1    -0.01   0.00   0.00    -0.15  -0.09  -0.04     0.19  -0.18   0.06
    28   6     0.00   0.00   0.00    -0.11  -0.01   0.07    -0.04  -0.01   0.04
    29   1     0.00   0.00   0.00     0.08  -0.13   0.05     0.21   0.12   0.04
    30   1     0.01   0.00   0.00     0.01   0.24   0.00    -0.22  -0.22   0.07
    31   1     0.00   0.00   0.00    -0.51   0.13   0.03     0.05  -0.14   0.02
    32   1     0.00  -0.01   0.00     0.11  -0.07  -0.02    -0.26   0.19  -0.04
    33   1     0.00   0.01   0.00     0.10  -0.14  -0.02     0.30   0.14   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.01   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.06   0.26  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.03  -0.17   0.02     0.00   0.00   0.00     0.00   0.00   0.00
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1249.1899              1257.5274              1268.0305
 Red. masses --      1.2204                 1.6530                 1.3308
 Frc consts  --      1.1221                 1.5402                 1.2607
 IR Inten    --    116.7782               181.2766                42.6474
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.02   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00  -0.05  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.03  -0.03   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.03   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.05   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.04  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.02  -0.09   0.13     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.07  -0.09  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.16   0.16   0.14     0.01  -0.01   0.00     0.00   0.00   0.00
    13   1     0.20  -0.09  -0.10    -0.01   0.00   0.00     0.00   0.00   0.00
    14   1    -0.17   0.15   0.10     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.29   0.19  -0.08     0.01  -0.01   0.00     0.00   0.00   0.00
    16   1    -0.35   0.60  -0.28     0.01  -0.02   0.01     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.01   0.06  -0.04     0.01  -0.03  -0.02
    18   6     0.00   0.00   0.00    -0.03  -0.01   0.02     0.03   0.03   0.01
    19   8     0.00   0.00   0.00     0.09   0.04   0.03    -0.04  -0.01  -0.01
    20   8     0.00   0.00   0.00    -0.12  -0.11  -0.02     0.04   0.04   0.01
    21   1     0.01   0.01   0.00     0.52   0.62   0.06    -0.20  -0.24  -0.01
    22   7     0.00   0.00   0.00     0.00   0.01   0.00    -0.04  -0.01  -0.03
    23   6     0.00   0.00   0.00     0.02   0.00   0.00     0.03   0.03   0.01
    24   1     0.00   0.00   0.00     0.03  -0.13   0.01     0.13  -0.23   0.00
    25   6     0.00   0.00   0.00    -0.01   0.00   0.04     0.00  -0.04   0.08
    26   1    -0.01   0.00   0.00    -0.26   0.01  -0.05    -0.38   0.07  -0.12
    27   1     0.00   0.00   0.00     0.20  -0.01   0.05     0.30  -0.04   0.07
    28   6     0.00   0.00   0.00     0.01   0.01  -0.05    -0.05   0.03  -0.05
    29   1     0.00   0.00   0.00    -0.04   0.13  -0.04     0.02   0.39  -0.10
    30   1     0.00   0.00   0.00     0.04  -0.12   0.00     0.11  -0.15   0.01
    31   1     0.00   0.00   0.00     0.12   0.05  -0.02    -0.05   0.15  -0.02
    32   1     0.00   0.00   0.00     0.06  -0.09   0.04     0.37  -0.34   0.07
    33   1     0.00  -0.01   0.00    -0.06  -0.32   0.03     0.04  -0.24   0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.01  -0.01
    40   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    42   1    -0.05   0.19  -0.11     0.00   0.00   0.00     0.00   0.00   0.00
    43   1    -0.05  -0.09   0.03     0.00   0.00   0.00     0.00   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1272.8630              1278.9764              1307.2722
 Red. masses --      1.3243                 1.3842                 1.3869
 Frc consts  --      1.2642                 1.3341                 1.3965
 IR Inten    --     20.4647                68.3717                47.2694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02  -0.01     0.01  -0.02  -0.02     0.00   0.00   0.00
     2   6     0.01  -0.02   0.00     0.02   0.09   0.02     0.00   0.00   0.00
     3   6     0.02   0.09   0.00    -0.03  -0.03   0.00     0.00   0.00   0.00
     4   6    -0.01  -0.08   0.07    -0.02   0.00  -0.03     0.00   0.00   0.00
     5   6     0.00   0.02  -0.07     0.05   0.03   0.04     0.00   0.00   0.00
     6   7    -0.03   0.00   0.03    -0.04  -0.04  -0.03     0.00   0.00   0.00
     7   8     0.02   0.01   0.00     0.05   0.00   0.01     0.00   0.00   0.00
     8   8    -0.03  -0.02   0.01    -0.06  -0.04   0.02     0.00   0.00   0.00
     9   1    -0.08   0.47  -0.38     0.05  -0.18   0.20     0.00   0.00   0.00
    10   1     0.06  -0.21   0.16    -0.04   0.21  -0.28     0.00   0.00   0.00
    11   1    -0.03   0.16  -0.01    -0.11   0.09   0.15     0.00   0.01   0.00
    12   1     0.18  -0.29  -0.17     0.13  -0.09  -0.11     0.00   0.00   0.00
    13   1    -0.28   0.15   0.22    -0.14   0.04  -0.01     0.00   0.00   0.00
    14   1     0.05  -0.06  -0.10     0.21  -0.18  -0.05     0.00   0.00   0.01
    15   1     0.20  -0.08  -0.10     0.26  -0.07   0.03     0.01   0.00   0.00
    16   1    -0.11   0.20  -0.09    -0.28   0.47  -0.22     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.04
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.05  -0.07
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.12  -0.01
    22   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.02   0.03
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.00  -0.08
    24   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.46   0.25   0.09
    25   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.01   0.06
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.20  -0.08   0.03
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.13   0.19  -0.02
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.04
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.23  -0.30   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.21   0.33  -0.06
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.39   0.16   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.17  -0.02  -0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06   0.20  -0.11
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.02   0.01   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
    42   1    -0.01   0.00  -0.03     0.03  -0.24   0.19     0.00   0.00   0.00
    43   1     0.07  -0.25   0.08     0.07   0.24  -0.09     0.00   0.00   0.00
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1312.3186              1328.1741              1341.6858
 Red. masses --      1.3031                 1.1619                 1.3596
 Frc consts  --      1.3222                 1.2076                 1.4420
 IR Inten    --      7.1401                 2.7766                 2.7409
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.05  -0.01   0.05     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.06   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.09  -0.04  -0.06     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.04   0.01   0.04     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.01   0.00  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.03   0.03   0.18     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.08  -0.17  -0.14     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.19   0.36   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.04  -0.18   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.16  -0.10  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.22   0.09   0.44     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.29   0.08  -0.38     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02  -0.04   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00  -0.01
    18   6     0.00   0.00   0.00    -0.01   0.06   0.05    -0.06  -0.07  -0.03
    19   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.02   0.01   0.01
    20   8     0.00   0.00   0.00     0.01   0.00   0.01    -0.01   0.00   0.00
    21   1     0.00   0.00   0.00    -0.07  -0.09   0.00     0.07   0.09   0.00
    22   7     0.00   0.00   0.00     0.00  -0.03  -0.04     0.00  -0.02   0.01
    23   6     0.00   0.00   0.00     0.03   0.01  -0.01     0.02   0.03   0.02
    24   1     0.00   0.00   0.00    -0.09  -0.16  -0.05    -0.03   0.20   0.00
    25   6     0.00   0.00   0.00    -0.03  -0.02  -0.01     0.01  -0.05  -0.03
    26   1     0.00   0.00   0.00    -0.42   0.02  -0.09    -0.04   0.05  -0.03
    27   1     0.00   0.00   0.00     0.24   0.00   0.04    -0.36  -0.02  -0.09
    28   6     0.00   0.00   0.00     0.00   0.01   0.04    -0.08   0.09   0.05
    29   1     0.00   0.00   0.00    -0.11  -0.29   0.04     0.13   0.09   0.00
    30   1     0.00  -0.01   0.00     0.12   0.52  -0.07     0.02   0.21  -0.02
    31   1     0.00   0.00   0.00     0.31  -0.29   0.02     0.24  -0.30   0.01
    32   1     0.00   0.00   0.00    -0.23   0.21  -0.03     0.50  -0.21  -0.02
    33   1     0.00   0.00   0.00     0.12  -0.12   0.08     0.48   0.16   0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.01  -0.01     0.00  -0.01   0.01
    40   1    -0.02   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.10   0.19  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.14  -0.15   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1343.1802              1373.6078              1382.5660
 Red. masses --      1.1603                 1.4946                 1.3456
 Frc consts  --      1.2334                 1.6615                 1.5154
 IR Inten    --      5.8866               131.0010                 1.5084
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.02   0.02    -0.04   0.06  -0.06     0.00   0.00   0.00
     2   6     0.06   0.00  -0.02    -0.09   0.02   0.04     0.00   0.00   0.00
     3   6    -0.02   0.00   0.00     0.01   0.05   0.03     0.00   0.00   0.00
     4   6    -0.01  -0.05  -0.01     0.03   0.01  -0.03     0.00   0.00   0.00
     5   6    -0.04   0.02   0.02    -0.08  -0.02   0.02     0.00   0.00   0.00
     6   7     0.04   0.00   0.01     0.06   0.00   0.00     0.00   0.00   0.00
     7   8    -0.01   0.02  -0.01     0.02  -0.06   0.03     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     9   1    -0.03   0.12  -0.16    -0.02  -0.01  -0.14     0.00   0.00   0.00
    10   1     0.01  -0.04  -0.06     0.05  -0.20   0.23     0.00   0.00   0.00
    11   1    -0.18   0.23   0.22     0.19  -0.21  -0.22     0.00   0.00   0.00
    12   1     0.24  -0.30  -0.23     0.04  -0.11  -0.02     0.00   0.00   0.00
    13   1     0.23  -0.13  -0.33     0.25  -0.12  -0.17     0.00   0.00   0.00
    14   1    -0.08   0.07   0.04    -0.05   0.08  -0.13     0.00   0.00   0.00
    15   1    -0.32  -0.08   0.44     0.47  -0.29  -0.05     0.00   0.00   0.00
    16   1     0.02  -0.01   0.02    -0.09   0.10  -0.06     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02  -0.02
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    21   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.07   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.04   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.06  -0.09  -0.03
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.14  -0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.21  -0.05  -0.02
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.12  -0.02   0.04
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.01   0.02
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22  -0.60   0.11
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.14  -0.49   0.08
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.10  -0.01   0.02
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.17  -0.14   0.01
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.37   0.03   0.06
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    40   1     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    42   1     0.02   0.05  -0.03     0.13  -0.10   0.00     0.00   0.00   0.00
    43   1    -0.20   0.26  -0.04    -0.28   0.35  -0.07     0.00   0.00   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1395.4849              1398.9230              1414.9268
 Red. masses --      1.3065                 1.3102                 1.3175
 Frc consts  --      1.4990                 1.5107                 1.5540
 IR Inten    --      0.3877                 3.5674                 2.7838
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
     2   6    -0.02   0.03   0.01     0.00   0.00   0.00    -0.03  -0.03   0.01
     3   6     0.08  -0.09  -0.05     0.00   0.00   0.00    -0.03   0.04  -0.02
     4   6     0.01  -0.03   0.06     0.00   0.00   0.00     0.03  -0.11   0.09
     5   6    -0.05   0.01   0.04     0.00   0.00   0.00     0.01   0.04   0.01
     6   7     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.03   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.06   0.29  -0.26     0.00   0.00   0.00    -0.03   0.16  -0.19
    10   1    -0.01   0.02   0.03     0.00   0.00   0.00    -0.13   0.54  -0.54
    11   1    -0.27   0.39   0.14     0.00   0.00   0.00     0.20  -0.28  -0.15
    12   1    -0.26   0.46   0.26     0.00   0.00   0.00    -0.04   0.08  -0.01
    13   1     0.11  -0.08  -0.18     0.00   0.00   0.00     0.11  -0.06  -0.28
    14   1     0.16  -0.04  -0.30     0.00   0.00   0.00    -0.05   0.03   0.13
    15   1     0.11   0.03  -0.10     0.00   0.00   0.00     0.07  -0.06  -0.04
    16   1     0.02  -0.03   0.00     0.00   0.00   0.00    -0.01   0.01  -0.01
    17   6     0.00   0.00   0.00     0.00  -0.03   0.03     0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.03  -0.04   0.02     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.01   0.02  -0.01     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.08   0.11   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.02  -0.02  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.06   0.02   0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.31   0.03  -0.12     0.00   0.00   0.00
    25   6     0.00   0.00   0.00    -0.04  -0.01   0.01     0.00   0.00   0.00
    26   1     0.00   0.00   0.00    -0.43   0.11  -0.15     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.02  -0.11   0.02     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.07  -0.03   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.03   0.21  -0.03     0.00   0.00   0.00
    30   1     0.00   0.00   0.00    -0.05  -0.05   0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.30   0.22  -0.01     0.00   0.00   0.00
    32   1     0.00   0.00   0.00    -0.14   0.11  -0.01     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.17   0.60   0.04     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.05  -0.12   0.05     0.00   0.00   0.00    -0.01   0.06  -0.03
    43   1    -0.02   0.08  -0.03     0.00   0.00   0.00     0.05  -0.11   0.02
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1418.0060              1421.7088              1437.3936
 Red. masses --      1.4594                 1.6829                 1.3812
 Frc consts  --      1.7289                 2.0042                 1.6814
 IR Inten    --     10.7273               216.2072                34.8032
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.08   0.13  -0.06     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01  -0.09     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01  -0.05  -0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.02   0.01   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.03  -0.01  -0.01     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.01   0.05   0.03     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.04  -0.09   0.04     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.08     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.01  -0.03     0.00   0.00   0.00
    11   1     0.00   0.00   0.00    -0.13   0.16   0.08     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07   0.16   0.07     0.00   0.00   0.00
    13   1     0.00   0.00   0.00    -0.01   0.02   0.08     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.06   0.01   0.14     0.00   0.00   0.00
    15   1     0.00   0.01  -0.01     0.05  -0.49   0.54     0.00  -0.01   0.01
    16   1     0.00   0.00   0.00    -0.11   0.11  -0.07     0.00   0.00   0.00
    17   6     0.00   0.06  -0.05     0.00   0.00   0.00     0.00  -0.07   0.04
    18   6    -0.12   0.01  -0.03     0.00   0.00   0.00     0.02  -0.06   0.02
    19   8     0.02   0.00   0.01     0.00   0.00   0.00     0.00   0.01  -0.01
    20   8     0.00  -0.03   0.01     0.00   0.00   0.00    -0.01   0.04  -0.01
    21   1    -0.09  -0.12   0.00    -0.01  -0.01   0.00     0.11   0.17  -0.01
    22   7     0.02   0.03   0.00     0.00   0.00   0.00     0.02   0.03  -0.04
    23   6    -0.07  -0.01  -0.03     0.00   0.00   0.00    -0.11  -0.01   0.00
    24   1     0.03  -0.13   0.01     0.01   0.00   0.00    -0.16  -0.06  -0.07
    25   6    -0.01  -0.05   0.02     0.00   0.00   0.00     0.03  -0.01   0.01
    26   1     0.34  -0.03   0.06     0.00   0.00   0.00     0.30   0.04  -0.03
    27   1     0.36   0.06   0.10    -0.01   0.00   0.00     0.65   0.02   0.20
    28   6     0.07  -0.03   0.03     0.00   0.00   0.00    -0.05   0.04  -0.01
    29   1     0.04   0.14  -0.02     0.00   0.00   0.00    -0.02  -0.09   0.01
    30   1     0.12   0.19  -0.04     0.00   0.01   0.00     0.06   0.05   0.00
    31   1    -0.33   0.22   0.02    -0.01   0.00   0.00     0.21  -0.17  -0.01
    32   1     0.01   0.11  -0.07     0.00   0.00   0.00     0.12  -0.13   0.05
    33   1     0.62  -0.10   0.10     0.01  -0.01   0.00    -0.14   0.43  -0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.01
    39   1     0.00   0.01  -0.01     0.00   0.00   0.00     0.00   0.02  -0.03
    40   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.01   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    42   1     0.00   0.00   0.00    -0.02   0.19  -0.09     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.16  -0.41   0.12     0.00  -0.01   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1477.2271              1498.4177              1508.9730
 Red. masses --      1.3426                 1.6051                 1.5545
 Frc consts  --      1.7262                 2.1233                 2.0854
 IR Inten    --     15.9643               405.7403               173.2667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.03  -0.01     0.07  -0.11   0.04     0.00   0.00   0.00
     2   6     0.02  -0.04   0.01    -0.04   0.04  -0.05     0.00   0.00   0.00
     3   6    -0.02   0.03   0.02     0.00   0.01   0.02     0.00   0.00   0.00
     4   6     0.01   0.01  -0.04     0.00   0.02  -0.02     0.00   0.00   0.00
     5   6    -0.02   0.03   0.14    -0.03  -0.03   0.04     0.00   0.00   0.00
     6   7    -0.04   0.01  -0.03    -0.04   0.12  -0.01     0.00   0.00   0.00
     7   8     0.00  -0.01   0.01    -0.02   0.06  -0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.01  -0.06  -0.02    -0.02  -0.11  -0.01     0.00   0.00   0.00
    10   1     0.03  -0.10   0.07     0.07  -0.10   0.02     0.00   0.00   0.00
    11   1     0.07  -0.08  -0.03     0.05  -0.07  -0.03     0.00   0.00   0.00
    12   1     0.07  -0.16  -0.07     0.00  -0.07   0.01     0.00   0.00   0.00
    13   1     0.07  -0.11  -0.30     0.25  -0.13  -0.12     0.01   0.00   0.00
    14   1     0.44  -0.14  -0.52    -0.04   0.02   0.01     0.00   0.00   0.00
    15   1    -0.08   0.07  -0.06     0.16  -0.26   0.16     0.01  -0.01   0.00
    16   1    -0.01   0.01   0.00     0.04  -0.02   0.01     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00  -0.01   0.00    -0.01   0.16  -0.03
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.03  -0.02
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.06   0.01
    21   1     0.00   0.00   0.00     0.01   0.01   0.00    -0.14  -0.22   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.07  -0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.05
    24   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.31   0.78  -0.08
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.07   0.10  -0.11
    27   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.30  -0.06   0.13
    28   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02   0.01   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.03  -0.02
    30   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02   0.02
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.03   0.01
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00  -0.03
    33   1     0.00   0.00   0.00     0.01  -0.01   0.00    -0.13  -0.10  -0.06
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    40   1    -0.03  -0.01   0.00     0.06   0.01   0.00    -0.02   0.00   0.00
    41   1     0.01   0.00   0.02    -0.01   0.01  -0.04     0.00  -0.01   0.01
    42   1    -0.24   0.30  -0.02     0.37  -0.53   0.04     0.01  -0.01   0.00
    43   1     0.26  -0.30   0.03     0.25  -0.44   0.10     0.00  -0.01   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1538.7756              1546.8918              1549.7547
 Red. masses --      1.6069                 1.3842                 1.2617
 Frc consts  --      2.2417                 1.9514                 1.7854
 IR Inten    --     45.8304                16.9279                25.0969
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00    -0.06   0.09  -0.03     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.08  -0.05   0.04     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.02  -0.03     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.02   0.03   0.05     0.00   0.00   0.00
     5   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     6   7     0.00   0.00   0.00    -0.03   0.03  -0.01     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.02  -0.05   0.02     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.01   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.24  -0.31  -0.31     0.01   0.02   0.01
    10   1     0.00   0.00   0.00     0.40  -0.19  -0.29    -0.02   0.01   0.01
    11   1     0.00   0.00   0.00     0.04  -0.02   0.26     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00    -0.13  -0.15   0.04     0.01   0.01   0.00
    13   1     0.00   0.00   0.00    -0.01  -0.01  -0.02     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.06   0.06   0.03     0.00   0.00   0.00
    15   1     0.01  -0.01   0.00    -0.16   0.28  -0.17     0.00   0.00   0.00
    16   1     0.00   0.00   0.00    -0.04   0.02   0.00     0.00   0.00   0.00
    17   6    -0.01   0.17  -0.03     0.00   0.00   0.00     0.01  -0.09   0.01
    18   6     0.04  -0.09   0.05     0.00   0.00   0.00    -0.03   0.06  -0.03
    19   8    -0.01  -0.02   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    20   8     0.00  -0.06   0.01     0.00   0.00   0.00     0.00   0.03  -0.01
    21   1    -0.12  -0.19   0.00     0.00   0.00   0.00     0.06   0.10   0.00
    22   7    -0.01   0.04  -0.01     0.00   0.00   0.00     0.01  -0.03   0.01
    23   6     0.01   0.00  -0.01     0.00   0.00   0.00    -0.01  -0.02   0.02
    24   1     0.13  -0.41   0.03     0.00   0.01   0.00    -0.08   0.29  -0.01
    25   6    -0.04   0.00   0.00     0.00   0.00   0.00    -0.06   0.02  -0.01
    26   1     0.02   0.01  -0.04     0.00   0.01  -0.01     0.00   0.11  -0.18
    27   1    -0.11   0.10  -0.03     0.00   0.01   0.00     0.03   0.16   0.07
    28   6     0.02   0.06  -0.02     0.00   0.00   0.00     0.02   0.01   0.00
    29   1     0.20  -0.02   0.20     0.01   0.00   0.01     0.39  -0.08   0.40
    30   1     0.24  -0.07  -0.16     0.01   0.00  -0.01     0.43  -0.20  -0.28
    31   1    -0.18  -0.36  -0.16    -0.01  -0.01   0.00    -0.19  -0.16  -0.08
    32   1    -0.15  -0.20   0.38     0.00   0.00   0.01    -0.09  -0.09   0.19
    33   1    -0.10   0.34   0.01     0.00   0.00   0.00     0.06  -0.24  -0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    40   1    -0.02   0.00   0.00     0.06   0.01   0.00     0.01   0.00   0.00
    41   1     0.00  -0.02   0.01     0.00   0.02  -0.03     0.00   0.01  -0.01
    42   1     0.00   0.00   0.00     0.21  -0.37   0.02     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.09   0.01  -0.01     0.00   0.00   0.00
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1554.8561              1560.2657              1564.6475
 Red. masses --      1.3276                 1.1146                 1.0854
 Frc consts  --      1.8910                 1.5986                 1.5656
 IR Inten    --     10.6059                24.4853                13.2006
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.08   0.03     0.00   0.00   0.00     0.00   0.00  -0.01
     2   6    -0.07   0.05  -0.04     0.00   0.00   0.00     0.00   0.01   0.00
     3   6     0.02   0.00  -0.01     0.00   0.00   0.00     0.02   0.04  -0.06
     4   6    -0.01   0.04   0.04     0.00   0.00   0.00     0.01  -0.02  -0.02
     5   6     0.02   0.01   0.00     0.00   0.00   0.00    -0.02   0.02  -0.01
     6   7     0.03  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     7   8    -0.01   0.04  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.21  -0.34  -0.26     0.00   0.00   0.00     0.10   0.16   0.12
    10   1     0.38  -0.17  -0.28     0.00   0.00   0.00    -0.17   0.08   0.13
    11   1     0.08  -0.08   0.17     0.00   0.00   0.00     0.18  -0.16   0.56
    12   1    -0.21  -0.08   0.13     0.00   0.00   0.00    -0.45  -0.35   0.19
    13   1    -0.18   0.03  -0.01     0.00   0.00   0.00     0.25   0.02   0.13
    14   1     0.03   0.09  -0.07     0.00   0.00   0.00     0.07  -0.27   0.08
    15   1     0.17  -0.26   0.15     0.00   0.00   0.00     0.02  -0.02   0.00
    16   1     0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00  -0.01   0.00     0.00   0.04   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.02  -0.03   0.02     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    21   1     0.00   0.01   0.00    -0.02  -0.04   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00    -0.01   0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.01  -0.05   0.01     0.00   0.00   0.00
    24   1     0.00   0.01   0.00     0.04  -0.17   0.01     0.00   0.00   0.00
    25   6     0.00   0.00   0.00    -0.03   0.01   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.05   0.20  -0.38     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.10   0.44   0.08     0.00   0.00   0.00
    28   6     0.00   0.00   0.00    -0.04  -0.04   0.01     0.00   0.00   0.00
    29   1     0.01   0.00   0.01     0.14  -0.03   0.15     0.00   0.00   0.00
    30   1     0.02  -0.01  -0.01     0.16  -0.07  -0.11     0.00   0.00   0.00
    31   1     0.00   0.01   0.00     0.30   0.35   0.17     0.00   0.00   0.00
    32   1     0.00   0.00  -0.01     0.16   0.20  -0.40     0.00   0.00   0.00
    33   1     0.00  -0.01   0.00    -0.04   0.10   0.01     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    40   1    -0.07  -0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.03   0.04     0.00   0.00   0.00     0.00   0.01   0.00
    42   1    -0.22   0.39  -0.04     0.00   0.00   0.00    -0.02   0.03   0.01
    43   1    -0.09   0.05   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1570.8962              1579.6577              1686.5304
 Red. masses --      1.1101                 1.0895                 1.0847
 Frc consts  --      1.6140                 1.6018                 1.8178
 IR Inten    --      0.0959                 3.3577               184.6624
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.01   0.00     0.01   0.00   0.00
     2   6     0.00   0.00   0.00     0.01   0.01   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.01  -0.01  -0.02     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.04  -0.05   0.04     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     9   1     0.00   0.00   0.00     0.10   0.12   0.12     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.15   0.07   0.11     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.07  -0.06   0.21     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.16  -0.13   0.07    -0.01   0.00   0.00
    13   1     0.00   0.00   0.00    -0.53  -0.06  -0.28    -0.03   0.00   0.00
    14   1     0.00   0.00   0.00    -0.16   0.61  -0.20     0.01   0.01  -0.01
    15   1     0.00   0.00   0.00     0.01   0.00   0.01     0.01  -0.02   0.02
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.00
    17   6     0.00  -0.02   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    18   6    -0.01   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01   0.02   0.00     0.00   0.00   0.00    -0.01  -0.02   0.00
    22   7     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00  -0.06   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01   0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.04  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.08   0.24  -0.46     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.08   0.51   0.11     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.03   0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1    -0.25   0.05  -0.26     0.00   0.00   0.00     0.00   0.00   0.00
    30   1    -0.29   0.11   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.17  -0.21  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.10  -0.12   0.24     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.03  -0.08   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.03
    38   1    -0.01   0.01   0.01     0.00   0.00   0.00     0.03  -0.01  -0.02
    39   1     0.00  -0.02   0.02     0.00   0.00   0.00     0.00   0.02  -0.03
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.64   0.03  -0.12
    41   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.10   0.60  -0.39
    42   1     0.00   0.01   0.00     0.07  -0.10   0.04    -0.04   0.08  -0.13
    43   1     0.00   0.00   0.00    -0.01  -0.02   0.01     0.08   0.07  -0.01
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1699.3638              1758.1956              1806.6686
 Red. masses --      1.0833                 1.0700                10.3704
 Frc consts  --      1.8432                 1.9488                19.9436
 IR Inten    --    132.6722                83.8657              1063.5042
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.00    -0.01   0.00   0.00     0.09   0.06  -0.01
     2   6     0.00   0.00   0.00     0.01   0.00   0.00    -0.01   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.04   0.02  -0.05     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.03   0.01
     9   1     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00  -0.01   0.00
    10   1     0.00   0.00   0.00     0.02  -0.01  -0.02     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    12   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01   0.02  -0.02    -0.03   0.01   0.00
    16   1     0.00   0.01   0.00     0.00   0.00   0.00     0.04  -0.07   0.03
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.69   0.15   0.21
    18   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.09   0.05  -0.03
    19   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.41  -0.10  -0.12
    20   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.07  -0.04  -0.02
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.26   0.34   0.02
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.01
    23   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.05   0.00   0.02
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.01  -0.02     0.00   0.00   0.00     0.04  -0.02   0.02
    27   1    -0.04   0.03  -0.01     0.00   0.00   0.00    -0.01   0.01   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    33   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.07  -0.07   0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.03  -0.01   0.06     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00    -0.01  -0.01   0.00    -0.01   0.00   0.00
    38   1     0.53  -0.27  -0.41     0.00   0.00   0.00     0.01   0.00  -0.01
    39   1    -0.01   0.37  -0.58     0.00   0.00   0.00     0.00  -0.01   0.00
    40   1    -0.03   0.00   0.01     0.11   0.01  -0.02     0.07   0.00  -0.01
    41   1     0.00  -0.03   0.02     0.01   0.10  -0.06     0.04   0.06  -0.07
    42   1     0.00  -0.01   0.00    -0.15   0.01   0.75     0.01  -0.01   0.04
    43   1     0.00   0.00   0.00    -0.51  -0.35   0.05    -0.02  -0.02   0.00
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1841.6406              3155.8497              3158.8545
 Red. masses --      8.9359                 1.0826                 1.0797
 Frc consts  --     17.8566                 6.3528                 6.3477
 IR Inten    --    580.0727                 8.8410              1110.8582
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.56   0.40  -0.09     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.06  -0.01  -0.01     0.00   0.00   0.00     0.01   0.00   0.01
     3   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.01  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.01
     6   7     0.02   0.00   0.00     0.00   0.00   0.00    -0.06  -0.04  -0.01
     7   8    -0.06  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     8   8    -0.33  -0.22   0.06     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00  -0.03   0.00     0.00   0.00   0.00    -0.02   0.00   0.01
    10   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.04   0.03   0.02
    11   1     0.00  -0.02  -0.05     0.00   0.00   0.00    -0.01  -0.01   0.00
    12   1     0.01   0.02   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   1     0.03  -0.02  -0.01     0.00   0.00   0.00     0.01   0.07  -0.02
    14   1    -0.02   0.01   0.01     0.00   0.00   0.00    -0.10  -0.06  -0.07
    15   1    -0.17   0.08  -0.01     0.00   0.00   0.00    -0.04  -0.04  -0.05
    16   1     0.24  -0.41   0.20     0.00   0.00   0.00     0.00   0.00   0.00
    17   6    -0.09  -0.02  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.01  -0.01   0.00     0.01   0.00  -0.08     0.00   0.00   0.00
    19   8     0.05   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1    -0.03  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1    -0.01   0.00   0.00     0.00   0.01  -0.02     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
    28   6     0.00   0.00   0.00    -0.01  -0.01   0.02     0.00   0.00   0.00
    29   1     0.00   0.00   0.00    -0.03   0.02   0.04     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.05   0.07  -0.30     0.00   0.00   0.02
    32   1     0.00   0.00   0.00     0.03   0.04   0.04     0.00   0.00   0.00
    33   1    -0.01   0.00   0.00    -0.16   0.03   0.93     0.00   0.00  -0.02
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.04  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    39   1    -0.03   0.01  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    40   1    -0.07   0.00   0.02     0.00   0.00   0.00     0.01   0.02   0.00
    41   1    -0.02  -0.09   0.05     0.00   0.00   0.00     0.03   0.00  -0.01
    42   1     0.04  -0.08   0.03     0.02   0.01   0.01     0.81   0.51   0.19
    43   1    -0.01  -0.04   0.01     0.00   0.00   0.00     0.00  -0.01  -0.06
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3169.2551              3179.4267              3180.6021
 Red. masses --      1.0667                 1.0660                 1.0622
 Frc consts  --      6.3123                 6.3491                 6.3311
 IR Inten    --     13.6860                28.8171                35.1816
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.02  -0.05  -0.05     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00    -0.41   0.07   0.17     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.59   0.52   0.38     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00    -0.07   0.01  -0.10     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00  -0.03   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00    -0.05  -0.02  -0.02     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.01   0.01   0.01     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.01
    24   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.02   0.01   0.00     0.00   0.00   0.00    -0.06   0.02  -0.01
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.13   0.08
    27   1     0.00   0.00   0.01     0.00   0.00   0.00     0.06   0.04  -0.21
    28   6     0.03   0.04  -0.04     0.00   0.00   0.00    -0.01  -0.01   0.02
    29   1     0.15  -0.08  -0.18     0.00   0.00   0.00     0.37  -0.20  -0.46
    30   1     0.07   0.00   0.13     0.00   0.00   0.00     0.33  -0.02   0.60
    31   1    -0.15  -0.19   0.77     0.00   0.00   0.00     0.05   0.06  -0.24
    32   1    -0.17  -0.27  -0.25     0.00   0.00   0.00     0.03   0.05   0.05
    33   1    -0.05   0.01   0.30     0.00   0.00   0.00     0.01   0.00  -0.05
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1    -0.01  -0.01   0.00    -0.05  -0.03  -0.01     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3193.0129              3196.5174              3211.9529
 Red. masses --      1.0642                 1.0620                 1.0634
 Frc consts  --      6.3927                 6.3932                 6.4636
 IR Inten    --     27.3976                 8.9540                16.7123
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.01   0.01   0.01
     3   6     0.00   0.00   0.00     0.01   0.04  -0.05     0.00   0.00   0.00
     4   6     0.00   0.00   0.00    -0.01  -0.01   0.00     0.01   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.02  -0.04
     6   7     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13   0.03   0.05
    10   1     0.00   0.00   0.00     0.07   0.06   0.05    -0.01  -0.01  -0.01
    11   1     0.00   0.00   0.00    -0.54  -0.39   0.02     0.03   0.02   0.00
    12   1     0.00   0.00   0.00     0.40  -0.09   0.60     0.01   0.00   0.01
    13   1     0.00   0.00   0.00     0.00  -0.03   0.01    -0.08  -0.52   0.15
    14   1     0.00   0.00   0.00     0.02   0.01   0.01     0.63   0.32   0.35
    15   1     0.00   0.00   0.00     0.05   0.07   0.05    -0.10  -0.13  -0.10
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.02   0.05  -0.05     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    25   6    -0.02   0.01   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.04  -0.40  -0.25     0.00   0.00   0.00     0.00   0.00   0.00
    27   1    -0.21  -0.15   0.78     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.15  -0.08  -0.19     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.05   0.00   0.09     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.02   0.02  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.01   0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.00   0.00   0.00    -0.01  -0.01   0.00     0.11   0.06   0.03
    43   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00  -0.01
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3217.6909              3222.9546              3240.4029
 Red. masses --      1.0871                 1.1058                 1.1042
 Frc consts  --      6.6317                 6.7674                 6.8313
 IR Inten    --     22.9523                 9.0493                19.7032
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.04  -0.06  -0.04     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     6   7    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1    -0.03  -0.02  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    11   1    -0.05  -0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1    -0.10   0.03  -0.15     0.00   0.00   0.00     0.00   0.00   0.00
    13   1    -0.01  -0.10   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.13   0.06   0.07     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.46   0.67   0.50     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.01   0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.01  -0.02  -0.08     0.00  -0.01  -0.04
    26   1     0.00   0.00   0.00     0.02  -0.20  -0.12     0.01  -0.16  -0.09
    27   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.01   0.01  -0.05
    28   6     0.00   0.00   0.00     0.01   0.02   0.03    -0.02  -0.04  -0.07
    29   1     0.00   0.00   0.00    -0.38   0.20   0.44    -0.15   0.08   0.18
    30   1     0.00   0.00   0.00     0.30  -0.02   0.52     0.15  -0.01   0.26
    31   1     0.00   0.00   0.00     0.02   0.03  -0.10    -0.08  -0.10   0.36
    32   1     0.00   0.00   0.00    -0.18  -0.28  -0.25     0.34   0.55   0.48
    33   1     0.00   0.00   0.00     0.01   0.00  -0.04    -0.01   0.00   0.07
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.08   0.06   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3240.7677              3254.5116              3257.6687
 Red. masses --      1.1041                 1.1069                 1.1085
 Frc consts  --      6.8319                 6.9079                 6.9312
 IR Inten    --      2.2335                 6.2589                23.0805
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.01   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     3   6     0.04   0.01   0.02    -0.07  -0.03  -0.03     0.00   0.00   0.00
     4   6    -0.08   0.00   0.01    -0.05  -0.01   0.00     0.00   0.00   0.00
     5   6     0.00   0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.70  -0.14  -0.30     0.37  -0.08  -0.16     0.00   0.00   0.00
    10   1     0.22   0.21   0.15     0.17   0.16   0.12     0.00   0.00   0.00
    11   1    -0.27  -0.20   0.01     0.53   0.39  -0.03     0.00   0.00   0.00
    12   1    -0.19   0.05  -0.29     0.28  -0.08   0.44     0.00   0.00   0.00
    13   1    -0.02  -0.13   0.04    -0.01  -0.10   0.03     0.00   0.00   0.00
    14   1     0.05   0.02   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.05  -0.07  -0.05     0.07   0.11   0.08     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02  -0.05  -0.07
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.02
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
    26   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.70   0.41
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.13  -0.10   0.47
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    29   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.12   0.06   0.14
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09  -0.01   0.15
    31   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01   0.05
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03   0.05   0.04
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   1     0.01   0.00   0.00     0.01   0.01   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   3281.5266              3574.8651              3618.6680
 Red. masses --      1.1112                 1.0756                 1.0782
 Frc consts  --      7.0502                 8.0985                 8.3185
 IR Inten    --      1.5607                38.2369               138.0533
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6    -0.05  -0.08   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.02   0.07
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.07  -0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.07   0.06   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.01   0.00   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.10   0.76  -0.23     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.45   0.22   0.26     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.01   0.00  -0.07     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00    -0.14   0.03   0.99     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00  -0.01   0.02     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.02     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.00
    42   1     0.02   0.01   0.00     0.00   0.00   0.00    -0.04  -0.02   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.21  -0.97
                    118                    119                    120
                      A                      A                      A
 Frequencies --   3854.7234              3889.4296              3910.4299
 Red. masses --      1.0539                 1.0654                 1.0680
 Frc consts  --      9.2263                 9.4955                 9.6220
 IR Inten    --    569.9749               247.5941               287.9113
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.05  -0.04   0.01
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.00   0.00   0.00     0.00   0.00   0.00     0.83   0.55  -0.09
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00    -0.04   0.04  -0.02     0.00   0.00   0.00
    21   1    -0.02   0.01  -0.01     0.68  -0.63   0.36     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   8    -0.05   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01   0.01     0.00  -0.01   0.01
    39   1    -0.01   0.00   0.00    -0.01   0.00   0.00    -0.01   0.01   0.00
    40   1    -0.07   0.25  -0.15     0.00   0.01   0.00     0.00   0.00   0.00
    41   1     0.93  -0.22  -0.03     0.02  -0.01   0.00     0.00   0.00   0.00
    42   1    -0.03  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   3923.1920              4013.4159              4024.2676
 Red. masses --      1.0448                 1.0840                 1.0750
 Frc consts  --      9.4744                10.2874                10.2568
 IR Inten    --    157.9788               272.9029               255.4739
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1     0.02   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   1     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8    -0.02  -0.01   0.04    -0.04   0.05  -0.02     0.00   0.00   0.00
    37   8     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.05   0.03
    38   1    -0.17   0.50  -0.48     0.14  -0.48   0.48     0.00   0.00   0.00
    39   1     0.55  -0.38  -0.21     0.57  -0.36  -0.24     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.16   0.80  -0.50
    41   1     0.01   0.00   0.00     0.00   0.00   0.00    -0.28   0.04   0.03
    42   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    43   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  6 and mass  12.00000
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  7 and mass  14.00307
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  8 and mass  15.99491
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  8 and mass  15.99491
 Atom    20 has atomic number  8 and mass  15.99491
 Atom    21 has atomic number  1 and mass   1.00783
 Atom    22 has atomic number  7 and mass  14.00307
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  6 and mass  12.00000
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  6 and mass  12.00000
 Atom    29 has atomic number  1 and mass   1.00783
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  1 and mass   1.00783
 Atom    34 has atomic number 29 and mass  62.92960
 Atom    35 has atomic number 17 and mass  34.96885
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  8 and mass  15.99491
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  1 and mass   1.00783
 Atom    43 has atomic number  1 and mass   1.00783
 Molecular mass:   365.05406 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3909.52436********************
           X            0.99997  -0.00761   0.00318
           Y            0.00771   0.99951  -0.03038
           Z           -0.00295   0.03040   0.99953
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02215     0.00771     0.00660
 Rotational constants (GHZ):           0.46163     0.16071     0.13753
 Zero-point vibrational energy     982130.6 (Joules/Mol)
                                  234.73485 (Kcal/Mol)
 Warning -- explicit consideration of  38 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     34.01    51.81    55.54    71.68    84.30
          (Kelvin)             94.40   111.83   118.28   122.41   130.78
                              137.86   160.66   174.20   185.63   197.77
                              212.29   229.47   270.09   302.73   317.92
                              331.02   338.47   358.33   384.63   389.14
                              415.93   434.56   498.39   569.01   587.29
                              621.61   631.96   640.47   732.73   773.39
                              822.27   828.86   882.63   908.19   917.38
                              946.73   988.99  1019.75  1047.08  1101.77
                             1137.69  1192.50  1210.42  1302.48  1309.67
                             1342.63  1357.07  1378.28  1411.89  1436.53
                             1476.20  1492.69  1510.72  1514.15  1552.82
                             1591.27  1614.42  1646.17  1654.80  1690.91
                             1709.41  1797.30  1809.30  1824.41  1831.36
                             1840.16  1880.87  1888.13  1910.94  1930.38
                             1932.53  1976.31  1989.20  2007.79  2012.74
                             2035.76  2040.19  2045.52  2068.09  2125.40
                             2155.89  2171.07  2213.95  2225.63  2229.75
                             2237.09  2244.87  2251.18  2260.17  2272.77
                             2426.54  2445.00  2529.65  2599.39  2649.71
                             4540.56  4544.88  4559.85  4574.48  4576.17
                             4594.03  4599.07  4621.28  4629.53  4637.11
                             4662.21  4662.74  4682.51  4687.05  4721.38
                             5143.43  5206.45  5546.08  5596.01  5626.23
                             5644.59  5774.40  5790.02
 
 Zero-point correction=                           0.374074 (Hartree/Particle)
 Thermal correction to Energy=                    0.399340
 Thermal correction to Enthalpy=                  0.400284
 Thermal correction to Gibbs Free Energy=         0.315993
 Sum of electronic and zero-point Energies=          -3055.199680
 Sum of electronic and thermal Energies=             -3055.174414
 Sum of electronic and thermal Enthalpies=           -3055.173470
 Sum of electronic and thermal Free Energies=        -3055.257761
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  250.590             88.265            177.406
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.578
 Rotational               0.889              2.981             34.709
 Vibrational            248.812             82.304             97.741
 Vibration     1          0.593              1.985              6.302
 Vibration     2          0.594              1.982              5.467
 Vibration     3          0.594              1.981              5.330
 Vibration     4          0.595              1.978              4.825
 Vibration     5          0.596              1.974              4.504
 Vibration     6          0.597              1.971              4.281
 Vibration     7          0.599              1.964              3.947
 Vibration     8          0.600              1.961              3.837
 Vibration     9          0.601              1.960              3.770
 Vibration    10          0.602              1.956              3.641
 Vibration    11          0.603              1.952              3.538
 Vibration    12          0.607              1.940              3.240
 Vibration    13          0.609              1.932              3.083
 Vibration    14          0.612              1.924              2.961
 Vibration    15          0.614              1.916              2.839
 Vibration    16          0.617              1.905              2.704
 Vibration    17          0.621              1.892              2.556
 Vibration    18          0.632              1.857              2.250
 Vibration    19          0.643              1.825              2.040
 Vibration    20          0.648              1.809              1.951
 Vibration    21          0.652              1.795              1.878
 Vibration    22          0.655              1.787              1.839
 Vibration    23          0.662              1.764              1.737
 Vibration    24          0.672              1.733              1.613
 Vibration    25          0.674              1.728              1.593
 Vibration    26          0.686              1.694              1.479
 Vibration    27          0.694              1.670              1.406
 Vibration    28          0.724              1.583              1.183
 Vibration    29          0.762              1.480              0.979
 Vibration    30          0.773              1.452              0.933
 Vibration    31          0.793              1.400              0.852
 Vibration    32          0.799              1.385              0.829
 Vibration    33          0.805              1.372              0.811
 Vibration    34          0.864              1.229              0.635
 Vibration    35          0.893              1.167              0.571
 Vibration    36          0.928              1.093              0.501
 Vibration    37          0.933              1.083              0.493
 Vibration    38          0.973              1.003              0.427
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.450357-145       -145.346443       -334.672553
 Total V=0       0.519033D+27         26.715195         61.514009
 Vib (Bot)       0.955941-161       -161.019569       -370.761259
 Vib (Bot)    1  0.876135D+01          0.942571          2.170350
 Vib (Bot)    2  0.574769D+01          0.759494          1.748798
 Vib (Bot)    3  0.536079D+01          0.729229          1.679112
 Vib (Bot)    4  0.414959D+01          0.618005          1.423009
 Vib (Bot)    5  0.352505D+01          0.547165          1.259894
 Vib (Bot)    6  0.314536D+01          0.497670          1.145928
 Vib (Bot)    7  0.265052D+01          0.423330          0.974754
 Vib (Bot)    8  0.250429D+01          0.398685          0.918006
 Vib (Bot)    9  0.241871D+01          0.383583          0.883233
 Vib (Bot)   10  0.226154D+01          0.354404          0.816045
 Vib (Bot)   11  0.214357D+01          0.331137          0.762472
 Vib (Bot)   12  0.183356D+01          0.263296          0.606261
 Vib (Bot)   13  0.168742D+01          0.227222          0.523199
 Vib (Bot)   14  0.158052D+01          0.198800          0.457754
 Vib (Bot)   15  0.148026D+01          0.170339          0.392219
 Vib (Bot)   16  0.137522D+01          0.138373          0.318615
 Vib (Bot)   17  0.126776D+01          0.103038          0.237254
 Vib (Bot)   18  0.106705D+01          0.028185          0.064899
 Vib (Bot)   19  0.943812D+00         -0.025114         -0.057828
 Vib (Bot)   20  0.894814D+00         -0.048267         -0.111139
 Vib (Bot)   21  0.856049D+00         -0.067501         -0.155428
 Vib (Bot)   22  0.835302D+00         -0.078156         -0.179962
 Vib (Bot)   23  0.784001D+00         -0.105683         -0.243345
 Vib (Bot)   24  0.723912D+00         -0.140314         -0.323085
 Vib (Bot)   25  0.714372D+00         -0.146076         -0.336352
 Vib (Bot)   26  0.661846D+00         -0.179243         -0.412722
 Vib (Bot)   27  0.628922D+00         -0.201403         -0.463747
 Vib (Bot)   28  0.533862D+00         -0.272571         -0.627617
 Vib (Bot)   29  0.452165D+00         -0.344703         -0.793708
 Vib (Bot)   30  0.434022D+00         -0.362489         -0.834661
 Vib (Bot)   31  0.402651D+00         -0.395072         -0.909686
 Vib (Bot)   32  0.393812D+00         -0.404711         -0.931883
 Vib (Bot)   33  0.386745D+00         -0.412575         -0.949989
 Vib (Bot)   34  0.320054D+00         -0.494777         -1.139266
 Vib (Bot)   35  0.295433D+00         -0.529541         -1.219313
 Vib (Bot)   36  0.268895D+00         -0.570418         -1.313436
 Vib (Bot)   37  0.265547D+00         -0.575859         -1.325964
 Vib (Bot)   38  0.240032D+00         -0.619732         -1.426985
 Vib (V=0)       0.110171D+12         11.042069         25.425303
 Vib (V=0)    1  0.927561D+01          0.967342          2.227388
 Vib (V=0)    2  0.626940D+01          0.797226          1.835681
 Vib (V=0)    3  0.588406D+01          0.769677          1.772247
 Vib (V=0)    4  0.467960D+01          0.670209          1.543213
 Vib (V=0)    5  0.406033D+01          0.608562          1.401265
 Vib (V=0)    6  0.368485D+01          0.566420          1.304231
 Vib (V=0)    7  0.319726D+01          0.504778          1.162295
 Vib (V=0)    8  0.305372D+01          0.484829          1.116360
 Vib (V=0)    9  0.296985D+01          0.472734          1.088510
 Vib (V=0)   10  0.281615D+01          0.449656          1.035371
 Vib (V=0)   11  0.270111D+01          0.431542          0.993663
 Vib (V=0)   12  0.240051D+01          0.380304          0.875683
 Vib (V=0)   13  0.225994D+01          0.354096          0.815336
 Vib (V=0)   14  0.215772D+01          0.333995          0.769053
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 Vib (V=0)   19  0.156807D+01          0.195366          0.449848
 Vib (V=0)   20  0.152503D+01          0.183279          0.422016
 Vib (V=0)   21  0.149137D+01          0.173586          0.399697
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 Vib (V=0)   23  0.142987D+01          0.155296          0.357583
 Vib (V=0)   24  0.137980D+01          0.139816          0.321939
 Vib (V=0)   25  0.137197D+01          0.137344          0.316246
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 Vib (V=0)   27  0.130346D+01          0.115097          0.265020
 Vib (V=0)   28  0.123144D+01          0.090414          0.208187
 Vib (V=0)   29  0.117413D+01          0.069717          0.160529
 Vib (V=0)   30  0.116210D+01          0.065243          0.150228
 Vib (V=0)   31  0.114197D+01          0.057655          0.132756
 Vib (V=0)   32  0.113646D+01          0.055556          0.127923
 Vib (V=0)   33  0.113212D+01          0.053891          0.124089
 Vib (V=0)   34  0.109366D+01          0.038883          0.089532
 Vib (V=0)   35  0.108076D+01          0.033729          0.077663
 Vib (V=0)   36  0.106772D+01          0.028457          0.065524
 Vib (V=0)   37  0.106614D+01          0.027814          0.064045
 Vib (V=0)   38  0.105463D+01          0.023100          0.053191
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.274152D+09          8.437991         19.429192
 Rotational      0.859221D+07          6.934105         15.966366
 
                                                    Pro_RS_H_Neu_Pro_CuCl_H2O.xyz
                                                             IR Spectrum
 
     44 3333    33333333333333333111111111111111111111111111111111111111111111                                                       
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     21 2185    178554421199876554059887665543097321199874421077654875420755329854310429620853317730433094087643321854322199887655332
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     XX XXXX    XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     XX XXXX    X              X XXXXX        XX  X     X        XXX                    X  X XX X   XXX  X      X                    
     XX XXXX                   X XX  X        XX  X              X X                         X  X   XXX                              
     XX  XXX                   X XX            X  X                                             X     X                              
     XX  X X                   X XX            X                                                      X                              
           X                   X XX            X                                                      X                              
           X                   X XX            X                                                                                     
           X                   X XX                                                                                                  
           X                   X XX                                                                                                  
           X                   X XX                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X  X                                                                                                  
                               X                                                                                                     
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000000891   -0.000001273    0.000004139
      2        6           0.000002385    0.000001340    0.000001726
      3        6          -0.000002185   -0.000004648   -0.000004583
      4        6          -0.000001965   -0.000002396   -0.000010822
      5        6           0.000001147    0.000004151   -0.000010812
      6        7           0.000000320    0.000005232   -0.000004786
      7        8          -0.000000713   -0.000003752    0.000009849
      8        8           0.000000190    0.000000833    0.000002161
      9        1          -0.000001958   -0.000004190   -0.000012680
     10        1          -0.000001165   -0.000004050   -0.000012165
     11        1          -0.000001456   -0.000004808   -0.000001470
     12        1          -0.000002544   -0.000008633   -0.000002725
     13        1           0.000000952    0.000006607   -0.000015050
     14        1           0.000001075    0.000006620   -0.000008301
     15        1           0.000001355    0.000002261    0.000003215
     16        1          -0.000000624   -0.000003983    0.000011200
     17        6           0.000000228    0.000003437   -0.000003446
     18        6           0.000000067   -0.000000698    0.000001255
     19        8           0.000000617    0.000004172   -0.000003470
     20        8           0.000000835    0.000003758   -0.000008827
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     25        6          -0.000000169   -0.000002223    0.000009933
     26        1           0.000000514   -0.000001180    0.000016660
     27        1          -0.000001609   -0.000007810    0.000012118
     28        6           0.000000165    0.000000365    0.000003057
     29        1           0.000001007    0.000000996    0.000013043
     30        1          -0.000001354   -0.000006437    0.000010334
     31        1           0.000001671    0.000005066    0.000002894
     32        1          -0.000000713   -0.000002091    0.000000027
     33        1          -0.000001740   -0.000005442    0.000000297
     34       29           0.000000477   -0.000000563    0.000005704
     35       17           0.000002763    0.000007254    0.000014148
     36        8          -0.000002162   -0.000009003    0.000001990
     37        8           0.000002699    0.000004633   -0.000011017
     38        1          -0.000003460   -0.000012235    0.000005185
     39        1          -0.000002751   -0.000009609   -0.000000996
     40        1           0.000002040    0.000007959   -0.000014965
     41        1           0.000000753    0.000005889   -0.000008933
     42        1          -0.000000081    0.000005433   -0.000006061
     43        1           0.000002772    0.000011441   -0.000003388
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000016660 RMS     0.000005965
 Red2BG is reusing G-inverse.
 Leave Link  716 at Fri Jul  8 19:28:32 2022, MaxMem=  1073741824 cpu:         2.9
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 ... I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES
 ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR;
 HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES;
 HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR
 SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ...
 THIS WAS THE ORIGIN OF THE STRUCTURE THEORY.

                                   -- C.F.KEKULE VON STRADONITZ
 Job cpu time:      18 days 17 hours 52 minutes 58.1 seconds.
 File lengths (MBytes):  RWF=   2952 Int=      0 D2E=      0 Chk=     52 Scr=      1
 Normal termination of Gaussian 09 at Fri Jul  8 19:28:32 2022.
